3-chloro-4-[2-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide

C25H35ClF3N3O3 — CID 129116298

IUPAC3-chloro-4-[2-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide
SMILESCC(C)C(O)(C(=O)C1CC(C2CCNCC2)CCN1c1ccc(C(=O)N(C)C)cc1Cl)C(F)(F)F
InChIInChI=1S/C25H35ClF3N3O3/c1-15(2)24(35,25(27,28)29)22(33)21-14-17(16-7-10-30-11-8-16)9-12-32(21)20-6-5-18(13-19(20)26)23(34)31(3)4/h5-6,13,15-17,21,30,35H,7-12,14H2,1-4H3
InChIKeySHWWXUMBQIZDFL-UHFFFAOYSA-N
MW518.02 g/mol
LogP4.14
Rot. Bonds6

About 3-chloro-4-[2-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide

3-chloro-4-[2-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide (PubChem CID 129116298) has the molecular formula C25H35ClF3N3O3 and a molecular weight of 518.02 g/mol. Its IUPAC name is 3-chloro-4-[2-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-chloro-4-[2-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide
PubChem CID129116298
Molecular FormulaC25H35ClF3N3O3
Molecular Weight518.02 g/mol
Exact Mass517.23
IUPAC Name3-chloro-4-[2-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide
SMILESCC(C)C(O)(C(=O)C1CC(C2CCNCC2)CCN1c1ccc(C(=O)N(C)C)cc1Cl)C(F)(F)F
InChIInChI=1S/C25H35ClF3N3O3/c1-15(2)24(35,25(27,28)29)22(33)21-14-17(16-7-10-30-11-8-16)9-12-32(21)20-6-5-18(13-19(20)26)23(34)31(3)4/h5-6,13,15-17,21,30,35H,7-12,14H2,1-4H3
InChIKeySHWWXUMBQIZDFL-UHFFFAOYSA-N
XLogP4.14
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.02
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-N-[2-Chloro-4-(piperidinocarbonyl)phenyl]-2-methyl-2-hydroxy-3,3,3-trifluoropropionamide
CID 10643403
N-[2-chloro-4-(piperidine-1-carbonyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287151
(2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-4-phenylbutanoic acid
CID 10743090
(2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10840047
sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-phenylpropanoate
CID 23664150
2-chloro-4-[2-[2-hydroxy-3,3-dimethyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide
CID 129116265
3-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129116300
2-chloro-4-[4-[4-[(2S)-3,3-difluoro-2-hydroxy-2-propan-2-ylbutanoyl]cyclohexyl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129146115
2-chloro-4-[4-[[2-[(2R)-2-[3-(dimethylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 160334216
(2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-phenylpropanoic acid
CID 10600794
(2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoic acid
CID 10789564
(2S)-2-[[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]benzoyl]amino]-3-phenylpropanoic acid
CID 102461221

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-chloro-4-[2-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide (CID 129116298) is 3-chloro-4-[2-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-chloro-4-[2-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-chloro-4-[2-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide is CC(C)C(O)(C(=O)C1CC(C2CCNCC2)CCN1c1ccc(C(=O)N(C)C)cc1Cl)C(F)(F)F.
What is the InChIKey of 3-chloro-4-[2-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide?
The InChIKey is SHWWXUMBQIZDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClF3N3O3/c1-15(2)24(35,25(27,28)29)22(33)21-14-17(16-7-10-30-11-8-16)9-12-32(21)20-6-5-18(13-19(20)26)23(34)31(3)4/h5-6,13,15-17,21,30,35H,7-12,14H2,1-4H3.
What are the key properties of 3-chloro-4-[2-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide?
3-chloro-4-[2-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 518.02 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4-piperidin-4-ylpiperidin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 129116298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).