2-chloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]-5-(trifluoromethyl)benzamide

C21H22ClF3N2O — CID 24757698

IUPAC2-chloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]-5-(trifluoromethyl)benzamide
SMILESCC1CCCN1C[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIInChI=1S/C21H22ClF3N2O/c1-14-6-5-11-27(14)13-19(15-7-3-2-4-8-15)26-20(28)17-12-16(21(23,24)25)9-10-18(17)22/h2-4,7-10,12,14,19H,5-6,11,13H2,1H3,(H,26,28)/t14?,19-/m1/s1
InChIKeyQRWFLXQIOQIPLP-JANGERMGSA-N
MW410.87 g/mol
LogP5.31
Rot. Bonds5

About 2-chloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]-5-(trifluoromethyl)benzamide (PubChem CID 24757698) has the molecular formula C21H22ClF3N2O and a molecular weight of 410.87 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]-5-(trifluoromethyl)benzamide
PubChem CID24757698
Molecular FormulaC21H22ClF3N2O
Molecular Weight410.87 g/mol
Exact Mass410.14
IUPAC Name2-chloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]-5-(trifluoromethyl)benzamide
SMILESCC1CCCN1C[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIInChI=1S/C21H22ClF3N2O/c1-14-6-5-11-27(14)13-19(15-7-3-2-4-8-15)26-20(28)17-12-16(21(23,24)25)9-10-18(17)22/h2-4,7-10,12,14,19H,5-6,11,13H2,1H3,(H,26,28)/t14?,19-/m1/s1
InChIKeyQRWFLXQIOQIPLP-JANGERMGSA-N
XLogP5.31
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.87
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]-5-(trifluoromethyl)benzamide (CID 24757698) is 2-chloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]-5-(trifluoromethyl)benzamide is CC1CCCN1C[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1Cl)c1ccccc1.
What is the InChIKey of 2-chloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is QRWFLXQIOQIPLP-JANGERMGSA-N. The full InChI is InChI=1S/C21H22ClF3N2O/c1-14-6-5-11-27(14)13-19(15-7-3-2-4-8-15)26-20(28)17-12-16(21(23,24)25)9-10-18(17)22/h2-4,7-10,12,14,19H,5-6,11,13H2,1H3,(H,26,28)/t14?,19-/m1/s1.
What are the key properties of 2-chloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 410.87 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 24757698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).