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

C27H24ClF6N3O — CID 58921113

IUPAC1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2-difluorocyclohexyl)urea
SMILESO=C(NC1CCCCC1(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C27H24ClF6N3O/c28-20-9-10-22(35-16-20)25(15-17-6-2-1-3-7-17,18-12-19(27(32,33)34)14-21(29)13-18)37-24(38)36-23-8-4-5-11-26(23,30)31/h1-3,6-7,9-10,12-14,16,23H,4-5,8,11,15H2,(H2,36,37,38)/t23?,25-/m0/s1
InChIKeyRQMPBWGTCAULHD-YNMFNDETSA-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-(2,2-difluorocyclohexyl)urea

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2-difluorocyclohexyl)urea (PubChem CID 58921113) 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-(2,2-difluorocyclohexyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2-difluorocyclohexyl)urea
PubChem CID58921113
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-(2,2-difluorocyclohexyl)urea
SMILESO=C(NC1CCCCC1(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C27H24ClF6N3O/c28-20-9-10-22(35-16-20)25(15-17-6-2-1-3-7-17,18-12-19(27(32,33)34)14-21(29)13-18)37-24(38)36-23-8-4-5-11-26(23,30)31/h1-3,6-7,9-10,12-14,16,23H,4-5,8,11,15H2,(H2,36,37,38)/t23?,25-/m0/s1
InChIKeyRQMPBWGTCAULHD-YNMFNDETSA-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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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-(2,2-difluorocyclohexyl)urea?
The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2-difluorocyclohexyl)urea (CID 58921113) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2-difluorocyclohexyl)urea.
What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2-difluorocyclohexyl)urea?
The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2-difluorocyclohexyl)urea is O=C(NC1CCCCC1(F)F)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-(2,2-difluorocyclohexyl)urea?
The InChIKey is RQMPBWGTCAULHD-YNMFNDETSA-N. The full InChI is InChI=1S/C27H24ClF6N3O/c28-20-9-10-22(35-16-20)25(15-17-6-2-1-3-7-17,18-12-19(27(32,33)34)14-21(29)13-18)37-24(38)36-23-8-4-5-11-26(23,30)31/h1-3,6-7,9-10,12-14,16,23H,4-5,8,11,15H2,(H2,36,37,38)/t23?,25-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2-difluorocyclohexyl)urea?
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2-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-(2,2-difluorocyclohexyl)urea is sourced from PubChem (CID 58921113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).