2-anilino-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

C25H22ClF3N2O — CID 71580355

IUPAC2-anilino-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(C(Nc1ccccc1)c1ccc(C(F)(F)F)cc1)N1CCC[C@H]1c1ccccc1Cl
InChIInChI=1S/C25H22ClF3N2O/c26-21-10-5-4-9-20(21)22-11-6-16-31(22)24(32)23(30-19-7-2-1-3-8-19)17-12-14-18(15-13-17)25(27,28)29/h1-5,7-10,12-15,22-23,30H,6,11,16H2/t22-,23?/m0/s1
InChIKeyNJFFZUGRZLQNCT-NQCNTLBGSA-N
MW458.91 g/mol
LogP6.88
Rot. Bonds5

About 2-anilino-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

2-anilino-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 71580355) has the molecular formula C25H22ClF3N2O and a molecular weight of 458.91 g/mol. Its IUPAC name is 2-anilino-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-anilino-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID71580355
Molecular FormulaC25H22ClF3N2O
Molecular Weight458.91 g/mol
Exact Mass458.14
IUPAC Name2-anilino-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(C(Nc1ccccc1)c1ccc(C(F)(F)F)cc1)N1CCC[C@H]1c1ccccc1Cl
InChIInChI=1S/C25H22ClF3N2O/c26-21-10-5-4-9-20(21)22-11-6-16-31(22)24(32)23(30-19-7-2-1-3-8-19)17-12-14-18(15-13-17)25(27,28)29/h1-5,7-10,12-15,22-23,30H,6,11,16H2/t22-,23?/m0/s1
InChIKeyNJFFZUGRZLQNCT-NQCNTLBGSA-N
XLogP6.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.91
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-anilino-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 71580355) is 2-anilino-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-anilino-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-anilino-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is O=C(C(Nc1ccccc1)c1ccc(C(F)(F)F)cc1)N1CCC[C@H]1c1ccccc1Cl.
What is the InChIKey of 2-anilino-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is NJFFZUGRZLQNCT-NQCNTLBGSA-N. The full InChI is InChI=1S/C25H22ClF3N2O/c26-21-10-5-4-9-20(21)22-11-6-16-31(22)24(32)23(30-19-7-2-1-3-8-19)17-12-14-18(15-13-17)25(27,28)29/h1-5,7-10,12-15,22-23,30H,6,11,16H2/t22-,23?/m0/s1.
What are the key properties of 2-anilino-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
2-anilino-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 458.91 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 71580355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).