2-chloro-N-[(S)-[(2R,6R)-1,6-dimethylpiperidin-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide

C22H24ClF3N2O — CID 11998344

IUPAC2-chloro-N-[(S)-[(2R,6R)-1,6-dimethylpiperidin-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide
SMILESC[C@@H]1CCC[C@H]([C@@H](NC(=O)c2cccc(C(F)(F)F)c2Cl)c2ccccc2)N1C
InChIInChI=1S/C22H24ClF3N2O/c1-14-8-6-13-18(28(14)2)20(15-9-4-3-5-10-15)27-21(29)16-11-7-12-17(19(16)23)22(24,25)26/h3-5,7,9-12,14,18,20H,6,8,13H2,1-2H3,(H,27,29)/t14-,18-,20+/m1/s1
InChIKeyMQCUWPDQLUOHJN-DJKXOVBDSA-N
MW424.89 g/mol
LogP5.70
Rot. Bonds4

About 2-chloro-N-[(S)-[(2R,6R)-1,6-dimethylpiperidin-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide

2-chloro-N-[(S)-[(2R,6R)-1,6-dimethylpiperidin-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide (PubChem CID 11998344) has the molecular formula C22H24ClF3N2O and a molecular weight of 424.89 g/mol. Its IUPAC name is 2-chloro-N-[(S)-[(2R,6R)-1,6-dimethylpiperidin-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(S)-[(2R,6R)-1,6-dimethylpiperidin-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide
PubChem CID11998344
Molecular FormulaC22H24ClF3N2O
Molecular Weight424.89 g/mol
Exact Mass424.15
IUPAC Name2-chloro-N-[(S)-[(2R,6R)-1,6-dimethylpiperidin-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide
SMILESC[C@@H]1CCC[C@H]([C@@H](NC(=O)c2cccc(C(F)(F)F)c2Cl)c2ccccc2)N1C
InChIInChI=1S/C22H24ClF3N2O/c1-14-8-6-13-18(28(14)2)20(15-9-4-3-5-10-15)27-21(29)16-11-7-12-17(19(16)23)22(24,25)26/h3-5,7,9-12,14,18,20H,6,8,13H2,1-2H3,(H,27,29)/t14-,18-,20+/m1/s1
InChIKeyMQCUWPDQLUOHJN-DJKXOVBDSA-N
XLogP5.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.89
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-[2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl(phenyl)methyl]-3-(trifluoromethyl)benzamide
CID 24984765
N-[(R)-[(3R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-phenylmethyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride
CID 24762225
[3-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-methylpiperidin-2-yl]methyl]phenyl] trifluoromethanesulfonate
CID 87727068
2-chloro-N-[(S)-[(2S)-1,1-dimethylpiperidin-1-ium-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide
CID 69104903
2-chloro-N-[(1-methylpiperidin-2-yl)-thiophen-3-ylmethyl]-3-(trifluoromethyl)benzamide
CID 11408387
N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl(pyridin-3-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride
CID 24984601
2-chloro-N-[(R)-phenyl-(1,2,5-trimethylpiperidin-2-yl)methyl]-3-(trifluoromethyl)benzamide
CID 71039000
2,3-dichloro-N-[(S)-[(2S)-1-methylazepan-2-yl]-phenylmethyl]benzamide
CID 129152159
2-chloro-N-[(1,2-dimethylpiperidin-2-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide
CID 68502805
N-[1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl(phenyl)methyl]-2-methyl-3-(trifluoromethyl)benzamide
CID 24984434
2-chloro-N-[2-(2-methylpyrrolidin-1-yl)-1-pyridin-2-ylethyl]-3-(trifluoromethyl)benzamide
CID 24756561
2-chloro-N-[(1S)-1-(2-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 24757598

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(S)-[(2R,6R)-1,6-dimethylpiperidin-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(S)-[(2R,6R)-1,6-dimethylpiperidin-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide (CID 11998344) is 2-chloro-N-[(S)-[(2R,6R)-1,6-dimethylpiperidin-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(S)-[(2R,6R)-1,6-dimethylpiperidin-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(S)-[(2R,6R)-1,6-dimethylpiperidin-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide is C[C@@H]1CCC[C@H]([C@@H](NC(=O)c2cccc(C(F)(F)F)c2Cl)c2ccccc2)N1C.
What is the InChIKey of 2-chloro-N-[(S)-[(2R,6R)-1,6-dimethylpiperidin-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is MQCUWPDQLUOHJN-DJKXOVBDSA-N. The full InChI is InChI=1S/C22H24ClF3N2O/c1-14-8-6-13-18(28(14)2)20(15-9-4-3-5-10-15)27-21(29)16-11-7-12-17(19(16)23)22(24,25)26/h3-5,7,9-12,14,18,20H,6,8,13H2,1-2H3,(H,27,29)/t14-,18-,20+/m1/s1.
What are the key properties of 2-chloro-N-[(S)-[(2R,6R)-1,6-dimethylpiperidin-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[(S)-[(2R,6R)-1,6-dimethylpiperidin-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 424.89 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(S)-[(2R,6R)-1,6-dimethylpiperidin-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11998344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).