1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea

C27H27ClF4N4O — CID 16740059

IUPAC1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
SMILESN[C@H]1CCCC[C@@H]1NC(=O)N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C27H27ClF4N4O/c28-20-10-11-24(34-16-20)26(15-17-6-2-1-3-7-17,18-12-19(27(30,31)32)14-21(29)13-18)36-25(37)35-23-9-5-4-8-22(23)33/h1-3,6-7,10-14,16,22-23H,4-5,8-9,15,33H2,(H2,35,36,37)/t22-,23-,26+/m0/s1
InChIKeyPYLSIXPQAZIRPR-JCYRPKCISA-N
MW534.99 g/mol
LogP5.95
Rot. Bonds6

About 1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea

1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea (PubChem CID 16740059) has the molecular formula C27H27ClF4N4O and a molecular weight of 534.99 g/mol. Its IUPAC name is 1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea.

Molecular Properties

Compound Name1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
PubChem CID16740059
Molecular FormulaC27H27ClF4N4O
Molecular Weight534.99 g/mol
Exact Mass534.18
IUPAC Name1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
SMILESN[C@H]1CCCC[C@@H]1NC(=O)N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C27H27ClF4N4O/c28-20-10-11-24(34-16-20)26(15-17-6-2-1-3-7-17,18-12-19(27(30,31)32)14-21(29)13-18)36-25(37)35-23-9-5-4-8-22(23)33/h1-3,6-7,10-14,16,22-23H,4-5,8-9,15,33H2,(H2,35,36,37)/t22-,23-,26+/m0/s1
InChIKeyPYLSIXPQAZIRPR-JCYRPKCISA-N
XLogP5.95
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.99
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea?
The IUPAC name of 1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea (CID 16740059) is 1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea.
What is the SMILES notation for 1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea?
The canonical SMILES for 1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea is N[C@H]1CCCC[C@@H]1NC(=O)N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea?
The InChIKey is PYLSIXPQAZIRPR-JCYRPKCISA-N. The full InChI is InChI=1S/C27H27ClF4N4O/c28-20-10-11-24(34-16-20)26(15-17-6-2-1-3-7-17,18-12-19(27(30,31)32)14-21(29)13-18)36-25(37)35-23-9-5-4-8-22(23)33/h1-3,6-7,10-14,16,22-23H,4-5,8-9,15,33H2,(H2,35,36,37)/t22-,23-,26+/m0/s1.
What are the key properties of 1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea?
1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea has a molecular weight of 534.99 g/mol, XLogP of 5.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea is sourced from PubChem (CID 16740059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).