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

C27H24ClF6N3O — CID 58921651

IUPAC1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclohexyl)urea
SMILESO=C(NC1CCCC(F)(F)C1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C27H24ClF6N3O/c28-20-8-9-23(35-16-20)26(14-17-5-2-1-3-6-17,18-11-19(27(32,33)34)13-21(29)12-18)37-24(38)36-22-7-4-10-25(30,31)15-22/h1-3,5-6,8-9,11-13,16,22H,4,7,10,14-15H2,(H2,36,37,38)/t22?,26-/m0/s1
InChIKeyBNSQYUBTRASHLN-XGCAABAXSA-N
MW555.95 g/mol
LogP7.26
Rot. Bonds6

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

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclohexyl)urea (PubChem CID 58921651) has the molecular formula C27H24ClF6N3O and a molecular weight of 555.95 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclohexyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclohexyl)urea
PubChem CID58921651
Molecular FormulaC27H24ClF6N3O
Molecular Weight555.95 g/mol
Exact Mass555.15
IUPAC Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclohexyl)urea
SMILESO=C(NC1CCCC(F)(F)C1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C27H24ClF6N3O/c28-20-8-9-23(35-16-20)26(14-17-5-2-1-3-6-17,18-11-19(27(32,33)34)13-21(29)12-18)37-24(38)36-22-7-4-10-25(30,31)15-22/h1-3,5-6,8-9,11-13,16,22H,4,7,10,14-15H2,(H2,36,37,38)/t22?,26-/m0/s1
InChIKeyBNSQYUBTRASHLN-XGCAABAXSA-N
XLogP7.26
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.95
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-((4-Chlorophenyl)ethynyl)benzyl)-3-isopropyl-1-(3-(pyridin-2-ylethynyl)benzyl)urea
CID 53317604
1-(3-((4-Chlorophenyl)ethynyl)benzyl)-3-isopropyl-1-(3-(pyridin-3-ylethynyl)benzyl)urea
CID 53326634
1-[4-(2-Chloro-phenyl)-6-methyl-quinolin-3-yl]-3-(2,4-difluoro-phenyl)-urea
CID 9979729
1-[4-(2-Chloro-phenyl)-6-ethyl-quinolin-3-yl]-3-(2,4-difluoro-phenyl)-urea
CID 10026104
1-[4-(2-Chloro-phenyl)-quinolin-3-yl]-3-(2,4-difluoro-phenyl)-urea
CID 10047136
4-(2-Chlorophenyl)-3-[3-(2,4-difluoro-phenyl)ureido]-6,8-dimethylquinoline
CID 10048726
1-[4-(2-Chloro-phenyl)-6,8-dimethyl-quinolin-3-yl]-3-(2,4,6-trifluoro-phenyl)-urea
CID 10049684
1-[4-(2-Chloro-phenyl)-6-isopropyl-quinolin-3-yl]-3-(2,4-difluoro-phenyl)-urea
CID 10253303
1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclohexylurea
CID 16739945
1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-3-cyclopentylurea
CID 16740005
2-(3-chloro-4-fluorophenyl)-N-(3,5-difluorophenyl)-1-(pyridin-2-yl)-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 49863137
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-2-oxooxolan-3-yl]urea
CID 58919900

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclohexyl)urea?
The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclohexyl)urea (CID 58921651) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclohexyl)urea.
What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclohexyl)urea?
The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclohexyl)urea is O=C(NC1CCCC(F)(F)C1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclohexyl)urea?
The InChIKey is BNSQYUBTRASHLN-XGCAABAXSA-N. The full InChI is InChI=1S/C27H24ClF6N3O/c28-20-8-9-23(35-16-20)26(14-17-5-2-1-3-6-17,18-11-19(27(32,33)34)13-21(29)12-18)37-24(38)36-22-7-4-10-25(30,31)15-22/h1-3,5-6,8-9,11-13,16,22H,4,7,10,14-15H2,(H2,36,37,38)/t22?,26-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclohexyl)urea?
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclohexyl)urea has a molecular weight of 555.95 g/mol, XLogP of 7.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclohexyl)urea is sourced from PubChem (CID 58921651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).