(4-methylphenyl) N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate

C28H21ClF4N2O2 — CID 58920859

IUPAC(4-methylphenyl) N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate
SMILESCc1ccc(OC(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C28H21ClF4N2O2/c1-18-7-10-24(11-8-18)37-26(36)35-27(16-19-5-3-2-4-6-19,25-12-9-22(29)17-34-25)20-13-21(28(31,32)33)15-23(30)14-20/h2-15,17H,16H2,1H3,(H,35,36)/t27-/m0/s1
InChIKeyQGFVWEKLFJDDCV-MHZLTWQESA-N
MW528.93 g/mol
LogP7.48
Rot. Bonds6

About (4-methylphenyl) N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate

(4-methylphenyl) N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate (PubChem CID 58920859) has the molecular formula C28H21ClF4N2O2 and a molecular weight of 528.93 g/mol. Its IUPAC name is (4-methylphenyl) N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Name(4-methylphenyl) N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate
PubChem CID58920859
Molecular FormulaC28H21ClF4N2O2
Molecular Weight528.93 g/mol
Exact Mass528.12
IUPAC Name(4-methylphenyl) N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate
SMILESCc1ccc(OC(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C28H21ClF4N2O2/c1-18-7-10-24(11-8-18)37-26(36)35-27(16-19-5-3-2-4-6-19,25-12-9-22(29)17-34-25)20-13-21(28(31,32)33)15-23(30)14-20/h2-15,17H,16H2,1H3,(H,35,36)/t27-/m0/s1
InChIKeyQGFVWEKLFJDDCV-MHZLTWQESA-N
XLogP7.48
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.93
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate?
The IUPAC name of (4-methylphenyl) N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate (CID 58920859) is (4-methylphenyl) N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate.
What is the SMILES notation for (4-methylphenyl) N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate?
The canonical SMILES for (4-methylphenyl) N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate is Cc1ccc(OC(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1.
What is the InChIKey of (4-methylphenyl) N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate?
The InChIKey is QGFVWEKLFJDDCV-MHZLTWQESA-N. The full InChI is InChI=1S/C28H21ClF4N2O2/c1-18-7-10-24(11-8-18)37-26(36)35-27(16-19-5-3-2-4-6-19,25-12-9-22(29)17-34-25)20-13-21(28(31,32)33)15-23(30)14-20/h2-15,17H,16H2,1H3,(H,35,36)/t27-/m0/s1.
What are the key properties of (4-methylphenyl) N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate?
(4-methylphenyl) N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate has a molecular weight of 528.93 g/mol, XLogP of 7.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate is sourced from PubChem (CID 58920859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).