N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide

C25H22ClF3N2O — CID 58920411

IUPACN-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide
SMILESCc1ccc(C(F)(F)F)cc1[C@](Cc1ccccc1)(NC(=O)C1CC1)c1ccc(Cl)cn1
InChIInChI=1S/C25H22ClF3N2O/c1-16-7-10-19(25(27,28)29)13-21(16)24(31-23(32)18-8-9-18,14-17-5-3-2-4-6-17)22-12-11-20(26)15-30-22/h2-7,10-13,15,18H,8-9,14H2,1H3,(H,31,32)/t24-/m0/s1
InChIKeyWKTOTKWZYHJDPX-DEOSSOPVSA-N
MW458.91 g/mol
LogP6.07
Rot. Bonds6

About N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide

N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide (PubChem CID 58920411) has the molecular formula C25H22ClF3N2O and a molecular weight of 458.91 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide
PubChem CID58920411
Molecular FormulaC25H22ClF3N2O
Molecular Weight458.91 g/mol
Exact Mass458.14
IUPAC NameN-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide
SMILESCc1ccc(C(F)(F)F)cc1[C@](Cc1ccccc1)(NC(=O)C1CC1)c1ccc(Cl)cn1
InChIInChI=1S/C25H22ClF3N2O/c1-16-7-10-19(25(27,28)29)13-21(16)24(31-23(32)18-8-9-18,14-17-5-3-2-4-6-17)22-12-11-20(26)15-30-22/h2-7,10-13,15,18H,8-9,14H2,1H3,(H,31,32)/t24-/m0/s1
InChIKeyWKTOTKWZYHJDPX-DEOSSOPVSA-N
XLogP6.07
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.91
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide
CID 58919922
N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide
CID 58920213
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide
CID 58921621
1-[1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 66934315
N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]cyclopropanecarboxamide
CID 66934497
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 58920363
N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 58920287
N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]cyclopropanecarboxamide
CID 58921375
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-oxocyclopentane-1-carboxamide
CID 58920434
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]cyclopropanecarboxamide
CID 58921288
1-[1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 66934458
N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide
CID 58920064

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide?
The IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide (CID 58920411) is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide is Cc1ccc(C(F)(F)F)cc1[C@](Cc1ccccc1)(NC(=O)C1CC1)c1ccc(Cl)cn1.
What is the InChIKey of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide?
The InChIKey is WKTOTKWZYHJDPX-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H22ClF3N2O/c1-16-7-10-19(25(27,28)29)13-21(16)24(31-23(32)18-8-9-18,14-17-5-3-2-4-6-17)22-12-11-20(26)15-30-22/h2-7,10-13,15,18H,8-9,14H2,1H3,(H,31,32)/t24-/m0/s1.
What are the key properties of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide?
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide has a molecular weight of 458.91 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide is sourced from PubChem (CID 58920411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).