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

C22H25ClF3N2O+ — CID 69104903

IUPAC2-chloro-N-[(S)-[(2S)-1,1-dimethylpiperidin-1-ium-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide
SMILESC[N+]1(C)CCCC[C@H]1[C@@H](NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccccc1
InChIInChI=1S/C22H24ClF3N2O/c1-28(2)14-7-6-13-18(28)20(15-9-4-3-5-10-15)27-21(29)16-11-8-12-17(19(16)23)22(24,25)26/h3-5,8-12,18,20H,6-7,13-14H2,1-2H3/p+1/t18-,20-/m0/s1
InChIKeyIHTKMZAEJJUWPW-ICSRJNTNSA-O
MW425.90 g/mol
LogP5.46
Rot. Bonds4

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

2-chloro-N-[(S)-[(2S)-1,1-dimethylpiperidin-1-ium-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide (PubChem CID 69104903) has the molecular formula C22H25ClF3N2O+ and a molecular weight of 425.90 g/mol. Its IUPAC name is 2-chloro-N-[(S)-[(2S)-1,1-dimethylpiperidin-1-ium-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(S)-[(2S)-1,1-dimethylpiperidin-1-ium-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide
PubChem CID69104903
Molecular FormulaC22H25ClF3N2O+
Molecular Weight425.90 g/mol
Exact Mass425.16
IUPAC Name2-chloro-N-[(S)-[(2S)-1,1-dimethylpiperidin-1-ium-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide
SMILESC[N+]1(C)CCCC[C@H]1[C@@H](NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccccc1
InChIInChI=1S/C22H24ClF3N2O/c1-28(2)14-7-6-13-18(28)20(15-9-4-3-5-10-15)27-21(29)16-11-8-12-17(19(16)23)22(24,25)26/h3-5,8-12,18,20H,6-7,13-14H2,1-2H3/p+1/t18-,20-/m0/s1
InChIKeyIHTKMZAEJJUWPW-ICSRJNTNSA-O
XLogP5.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.90
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(S)-[(2R,6R)-1,6-dimethylpiperidin-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide
CID 11998344
N-[(R)-[(3R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-phenylmethyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride
CID 24762225
2-chloro-N-[2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl(phenyl)methyl]-3-(trifluoromethyl)benzamide
CID 24984765
[3-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-methylpiperidin-2-yl]methyl]phenyl] trifluoromethanesulfonate
CID 87727068
2-chloro-N-(2,2-diphenylethyl)-3-(trifluoromethyl)benzamide
CID 163353879
2-chloro-N-[(1-methylpiperidin-2-yl)-thiophen-3-ylmethyl]-3-(trifluoromethyl)benzamide
CID 11408387
2-chloro-N-[[1-(ethylamino)cyclopentyl]-phenylmethyl]-3-(trifluoromethyl)benzamide
CID 69279489
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-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
3-bromo-2-chloro-N-[cyclopropyl(phenyl)methyl]benzamide
CID 103982987

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(S)-[(2S)-1,1-dimethylpiperidin-1-ium-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(S)-[(2S)-1,1-dimethylpiperidin-1-ium-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide (CID 69104903) is 2-chloro-N-[(S)-[(2S)-1,1-dimethylpiperidin-1-ium-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(S)-[(2S)-1,1-dimethylpiperidin-1-ium-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(S)-[(2S)-1,1-dimethylpiperidin-1-ium-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide is C[N+]1(C)CCCC[C@H]1[C@@H](NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccccc1.
What is the InChIKey of 2-chloro-N-[(S)-[(2S)-1,1-dimethylpiperidin-1-ium-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is IHTKMZAEJJUWPW-ICSRJNTNSA-O. The full InChI is InChI=1S/C22H24ClF3N2O/c1-28(2)14-7-6-13-18(28)20(15-9-4-3-5-10-15)27-21(29)16-11-8-12-17(19(16)23)22(24,25)26/h3-5,8-12,18,20H,6-7,13-14H2,1-2H3/p+1/t18-,20-/m0/s1.
What are the key properties of 2-chloro-N-[(S)-[(2S)-1,1-dimethylpiperidin-1-ium-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[(S)-[(2S)-1,1-dimethylpiperidin-1-ium-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 425.90 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(S)-[(2S)-1,1-dimethylpiperidin-1-ium-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69104903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).