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CAT: 0127-BUP09207-03Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP09207-03Size:10 mg

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CAS Number

870544-59-5

Synonyms

BMS-646786

Purity

=98%

Smiles

CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1

Chemical Information

1-(2-(2-Tert-butylphenoxy)pyridin-3-yl)-3-(4-(trifluoromethoxy)phenyl)urea

structure in first source

CAS Number	870544-59-5
PubChem CID	11510579
IUPAC Name	1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
Molecular Formula	C23H22F3N3O3
Molecular Weight	445.4
XLogP	6.1
Topological Polar Surface Area	72.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	32
Formal Charge	0
Complexity	604

SMILES

CC(C)(C)C1=CC=CC=C1OC2=C(C=CC=N2)NC(=O)NC3=CC=C(C=C3)OC(F)(F)F

InChI

InChI=1S/C23H22F3N3O3/c1-22(2,3)17-7-4-5-9-19(17)31-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)32-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30)

InChIKey

AHFLGPTXSIRAQK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 870544-59-5

CID: 11510579

Formula: C23H22F3N3O3

MW: 445.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	445.4
XLogP3	6.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	445.16132606
Monoisotopic Mass	445.16132606
Topological Polar Surface Area	72.5 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	604
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