2-chloro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

C16H20ClF3N2O — CID 46882909

IUPAC2-chloro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESCC(C)CN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@H]1CCNC1
InChIInChI=1S/C16H20ClF3N2O/c1-10(2)9-22(11-6-7-21-8-11)15(23)12-4-3-5-13(14(12)17)16(18,19)20/h3-5,10-11,21H,6-9H2,1-2H3/t11-/m0/s1
InChIKeyCCXVQWDBHGEOJC-NSHDSACASA-N
MW348.80 g/mol
LogP3.82
Rot. Bonds4

About 2-chloro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

2-chloro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 46882909) has the molecular formula C16H20ClF3N2O and a molecular weight of 348.80 g/mol. Its IUPAC name is 2-chloro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID46882909
Molecular FormulaC16H20ClF3N2O
Molecular Weight348.80 g/mol
Exact Mass348.12
IUPAC Name2-chloro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESCC(C)CN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@H]1CCNC1
InChIInChI=1S/C16H20ClF3N2O/c1-10(2)9-22(11-6-7-21-8-11)15(23)12-4-3-5-13(14(12)17)16(18,19)20/h3-5,10-11,21H,6-9H2,1-2H3/t11-/m0/s1
InChIKeyCCXVQWDBHGEOJC-NSHDSACASA-N
XLogP3.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.80
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Gsk-1482160
CID 23649427
Ssr-504734
CID 9954540
PF-184298
CID 11392888
N-methyl-SSR504734
CID 11704260
3-(3-fluoropropyl)-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide
CID 90656834
N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(trifluoromethyl)benzamide
CID 2801489
2-chloro-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]benzamide
CID 18135532
N-{[1-(4-Chloro-benzyl)-pyrrolidin-3-ylcarbamoyl]-methyl}-3-trifluoromethyl-benzamide
CID 9889422
(S)-3-chloro-N-isobutyl-N-(pyrrolidin-3-yl)benzamide
CID 11300496
(S)-2,4-dichloro-N-isobutyl-N-(pyrrolidin-3-yl)benzamide
CID 11336016
(S)-N-(2-chloro-4-fluorobenzyl)-N-(pyrrolidin-3-yl)isobutyramide
CID 11623560
(S)-2,3-dichloro-N-(pyrrolidin-3-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 11674529

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (CID 46882909) is 2-chloro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is CC(C)CN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@H]1CCNC1.
What is the InChIKey of 2-chloro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is CCXVQWDBHGEOJC-NSHDSACASA-N. The full InChI is InChI=1S/C16H20ClF3N2O/c1-10(2)9-22(11-6-7-21-8-11)15(23)12-4-3-5-13(14(12)17)16(18,19)20/h3-5,10-11,21H,6-9H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-chloro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
2-chloro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 348.80 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46882909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).