3-chloro-N-(2,4-dimethylpiperidin-3-yl)-4-methylbenzamide;2,2,2-trifluoroacetic acid

C17H22ClF3N2O3 — CID 146121189

IUPAC3-chloro-N-(2,4-dimethylpiperidin-3-yl)-4-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)NC2C(C)CCNC2C)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21ClN2O.C2HF3O2/c1-9-4-5-12(8-13(9)16)15(19)18-14-10(2)6-7-17-11(14)3;3-2(4,5)1(6)7/h4-5,8,10-11,14,17H,6-7H2,1-3H3,(H,18,19);(H,6,7)
InChIKeySPTHGHXMJMEGGE-UHFFFAOYSA-N
MW394.82 g/mol
LogP3.40
Rot. Bonds2

About 3-chloro-N-(2,4-dimethylpiperidin-3-yl)-4-methylbenzamide;2,2,2-trifluoroacetic acid

3-chloro-N-(2,4-dimethylpiperidin-3-yl)-4-methylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146121189) has the molecular formula C17H22ClF3N2O3 and a molecular weight of 394.82 g/mol. Its IUPAC name is 3-chloro-N-(2,4-dimethylpiperidin-3-yl)-4-methylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-chloro-N-(2,4-dimethylpiperidin-3-yl)-4-methylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146121189
Molecular FormulaC17H22ClF3N2O3
Molecular Weight394.82 g/mol
Exact Mass394.13
IUPAC Name3-chloro-N-(2,4-dimethylpiperidin-3-yl)-4-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)NC2C(C)CCNC2C)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21ClN2O.C2HF3O2/c1-9-4-5-12(8-13(9)16)15(19)18-14-10(2)6-7-17-11(14)3;3-2(4,5)1(6)7/h4-5,8,10-11,14,17H,6-7H2,1-3H3,(H,18,19);(H,6,7)
InChIKeySPTHGHXMJMEGGE-UHFFFAOYSA-N
XLogP3.40
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 64815140
4-[(3-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63194787
3-chloro-4-methyl-N-[(3S)-piperidin-3-yl]benzamide
CID 113341605
3-chloro-4-methyl-N-piperidin-3-ylbenzamide;hydrochloride
CID 119426938
3-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
CID 104956646
4-[(3-chloro-4-methylbenzoyl)amino]benzoic acid
CID 28914625
4-[(3-chloro-4-methylbenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209119
4-chloro-3-fluoro-N-(2-methylpiperidin-4-yl)benzamide
CID 107990993
3-chloro-4-iodo-N-(2-methylpiperidin-3-yl)benzamide
CID 103209748
3-chloro-N-(4-ethyl-4-hydroxycyclohexyl)-4-methylbenzamide
CID 75399365
3-[(2,6-dimethylcyclohexyl)amino]-4-methylbenzoic acid
CID 43727451
3-(3-chloro-4-methylphenyl)-2-methylpyrrolidine
CID 106818311

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,4-dimethylpiperidin-3-yl)-4-methylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-chloro-N-(2,4-dimethylpiperidin-3-yl)-4-methylbenzamide;2,2,2-trifluoroacetic acid (CID 146121189) is 3-chloro-N-(2,4-dimethylpiperidin-3-yl)-4-methylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-chloro-N-(2,4-dimethylpiperidin-3-yl)-4-methylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-chloro-N-(2,4-dimethylpiperidin-3-yl)-4-methylbenzamide;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)NC2C(C)CCNC2C)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 3-chloro-N-(2,4-dimethylpiperidin-3-yl)-4-methylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is SPTHGHXMJMEGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O.C2HF3O2/c1-9-4-5-12(8-13(9)16)15(19)18-14-10(2)6-7-17-11(14)3;3-2(4,5)1(6)7/h4-5,8,10-11,14,17H,6-7H2,1-3H3,(H,18,19);(H,6,7).
What are the key properties of 3-chloro-N-(2,4-dimethylpiperidin-3-yl)-4-methylbenzamide;2,2,2-trifluoroacetic acid?
3-chloro-N-(2,4-dimethylpiperidin-3-yl)-4-methylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 394.82 g/mol, XLogP of 3.40, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2,4-dimethylpiperidin-3-yl)-4-methylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146121189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).