A 1120

CAT: 0926-CWB78219-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-CWB78219-02Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1152782-19-8

MDL Number

MFCD12912393

Smiles

C1CN (CCC1C2=CC=CC=C2C (F) (F) F) C (=O) NC3=CC=CC=C3C (=O) O

Molecular Formula

C20H19F3N2O3

Molecular Weight

392.37 g/mol

Controlled

Chemical Information

2-[({4-[2-(Trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid

CAS Number	1152782-19-8
PubChem CID	25138295
IUPAC Name	2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid
Molecular Formula	C20H19F3N2O3
Molecular Weight	392.4
XLogP	4.3
Topological Polar Surface Area	69.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	28
Formal Charge	0
Complexity	561

SMILES

C1CN(CCC1C2=CC=CC=C2C(F)(F)F)C(=O)NC3=CC=CC=C3C(=O)O

InChI

InChI=1S/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27)

InChIKey

MEAQCLPMSVEOQF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1152782-19-8

CID: 25138295

Formula: C20H19F3N2O3

MW: 392.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	392.4
XLogP3	4.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	392.13477696
Monoisotopic Mass	392.13477696
Topological Polar Surface Area	69.6 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	561
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes