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

C25H20Cl2F4N2O — CID 58919914

IUPACN-[(1S)-2-(2-chloro-4-methylphenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]cyclopropanecarboxamide
SMILESCc1ccc(C[C@](NC(=O)C2CC2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)c(Cl)c1
InChIInChI=1S/C25H20Cl2F4N2O/c1-14-2-3-16(21(27)8-14)12-24(33-23(34)15-4-5-15,22-7-6-19(26)13-32-22)17-9-18(25(29,30)31)11-20(28)10-17/h2-3,6-11,13,15H,4-5,12H2,1H3,(H,33,34)/t24-/m0/s1
InChIKeyUYUZCEALKGXIOD-DEOSSOPVSA-N
MW511.35 g/mol
LogP6.87
Rot. Bonds6

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

N-[(1S)-2-(2-chloro-4-methylphenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]cyclopropanecarboxamide (PubChem CID 58919914) has the molecular formula C25H20Cl2F4N2O and a molecular weight of 511.35 g/mol. Its IUPAC name is N-[(1S)-2-(2-chloro-4-methylphenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(2-chloro-4-methylphenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]cyclopropanecarboxamide
PubChem CID58919914
Molecular FormulaC25H20Cl2F4N2O
Molecular Weight511.35 g/mol
Exact Mass510.09
IUPAC NameN-[(1S)-2-(2-chloro-4-methylphenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]cyclopropanecarboxamide
SMILESCc1ccc(C[C@](NC(=O)C2CC2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)c(Cl)c1
InChIInChI=1S/C25H20Cl2F4N2O/c1-14-2-3-16(21(27)8-14)12-24(33-23(34)15-4-5-15,22-7-6-19(26)13-32-22)17-9-18(25(29,30)31)11-20(28)10-17/h2-3,6-11,13,15H,4-5,12H2,1H3,(H,33,34)/t24-/m0/s1
InChIKeyUYUZCEALKGXIOD-DEOSSOPVSA-N
XLogP6.87
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.35
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-oxocyclopentane-1-carboxamide
CID 58920434
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea
CID 58920330
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]-3-cyclopentylurea
CID 58920659
methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopropylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 58920037
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide
CID 58920411
1-[(1S)-2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
CID 58920749
1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
CID 73317529
1-(4-aminocyclohexyl)-3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 58921501
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]cyclopropanecarboxamide
CID 58921288
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea
CID 58920695
[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 162540699
1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea
CID 73317531

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(2-chloro-4-methylphenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[(1S)-2-(2-chloro-4-methylphenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]cyclopropanecarboxamide (CID 58919914) is N-[(1S)-2-(2-chloro-4-methylphenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(1S)-2-(2-chloro-4-methylphenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(1S)-2-(2-chloro-4-methylphenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]cyclopropanecarboxamide is Cc1ccc(C[C@](NC(=O)C2CC2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)c(Cl)c1.
What is the InChIKey of N-[(1S)-2-(2-chloro-4-methylphenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]cyclopropanecarboxamide?
The InChIKey is UYUZCEALKGXIOD-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H20Cl2F4N2O/c1-14-2-3-16(21(27)8-14)12-24(33-23(34)15-4-5-15,22-7-6-19(26)13-32-22)17-9-18(25(29,30)31)11-20(28)10-17/h2-3,6-11,13,15H,4-5,12H2,1H3,(H,33,34)/t24-/m0/s1.
What are the key properties of N-[(1S)-2-(2-chloro-4-methylphenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]cyclopropanecarboxamide?
N-[(1S)-2-(2-chloro-4-methylphenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]cyclopropanecarboxamide has a molecular weight of 511.35 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(2-chloro-4-methylphenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 58919914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).