2-chloro-4-[[(2S)-5-[1-[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]pentan-2-yl]amino]-N,N-dimethylbenzamide

C28H34Cl2F3N3O3 — CID 134442251

IUPAC2-chloro-4-[[(2S)-5-[1-[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]pentan-2-yl]amino]-N,N-dimethylbenzamide
SMILESC[C@@H](CCCC1CCN(C(=O)C(O)(c2cccc(Cl)c2)C(F)(F)F)CC1)Nc1ccc(C(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C28H34Cl2F3N3O3/c1-18(34-22-10-11-23(24(30)17-22)25(37)35(2)3)6-4-7-19-12-14-36(15-13-19)26(38)27(39,28(31,32)33)20-8-5-9-21(29)16-20/h5,8-11,16-19,34,39H,4,6-7,12-15H2,1-3H3/t18-,27?/m0/s1
InChIKeyJVXZFJNWAHRNFL-HSYKDVHTSA-N
MW588.50 g/mol
LogP6.35
Rot. Bonds9

About 2-chloro-4-[[(2S)-5-[1-[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]pentan-2-yl]amino]-N,N-dimethylbenzamide

2-chloro-4-[[(2S)-5-[1-[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]pentan-2-yl]amino]-N,N-dimethylbenzamide (PubChem CID 134442251) has the molecular formula C28H34Cl2F3N3O3 and a molecular weight of 588.50 g/mol. Its IUPAC name is 2-chloro-4-[[(2S)-5-[1-[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]pentan-2-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[[(2S)-5-[1-[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]pentan-2-yl]amino]-N,N-dimethylbenzamide
PubChem CID134442251
Molecular FormulaC28H34Cl2F3N3O3
Molecular Weight588.50 g/mol
Exact Mass587.19
IUPAC Name2-chloro-4-[[(2S)-5-[1-[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]pentan-2-yl]amino]-N,N-dimethylbenzamide
SMILESC[C@@H](CCCC1CCN(C(=O)C(O)(c2cccc(Cl)c2)C(F)(F)F)CC1)Nc1ccc(C(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C28H34Cl2F3N3O3/c1-18(34-22-10-11-23(24(30)17-22)25(37)35(2)3)6-4-7-19-12-14-36(15-13-19)26(38)27(39,28(31,32)33)20-8-5-9-21(29)16-20/h5,8-11,16-19,34,39H,4,6-7,12-15H2,1-3H3/t18-,27?/m0/s1
InChIKeyJVXZFJNWAHRNFL-HSYKDVHTSA-N
XLogP6.35
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.50
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-6-[[4-[1-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]-3-methylbutyl]-methylamino]-N,N-dimethylpyridine-3-carboxamide
CID 162619473
2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355291
2-chloro-N,N-dimethyl-4-[[3-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]amino]benzamide
CID 134442388
2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]butylamino]-N-methylbenzamide
CID 153291091
2-chloro-4-[2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155040032
2-chloro-N,N-dimethyl-4-[4-[[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 155250028
2-chloro-4-[(2R)-2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155040033
2-chloro-N-methyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butylamino]benzamide
CID 142321203
4-[[1-[1-[(2R)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide
CID 166030546
2-chloro-4-[4-[[1-[2-(3-chloro-5-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 155069744
2-chloro-N,N-dimethyl-4-[(4S)-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]pentoxy]benzamide
CID 134427316
2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]pentoxy]benzamide
CID 155040052

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(2S)-5-[1-[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]pentan-2-yl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[[(2S)-5-[1-[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]pentan-2-yl]amino]-N,N-dimethylbenzamide (CID 134442251) is 2-chloro-4-[[(2S)-5-[1-[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]pentan-2-yl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[[(2S)-5-[1-[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]pentan-2-yl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[[(2S)-5-[1-[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]pentan-2-yl]amino]-N,N-dimethylbenzamide is C[C@@H](CCCC1CCN(C(=O)C(O)(c2cccc(Cl)c2)C(F)(F)F)CC1)Nc1ccc(C(=O)N(C)C)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[(2S)-5-[1-[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]pentan-2-yl]amino]-N,N-dimethylbenzamide?
The InChIKey is JVXZFJNWAHRNFL-HSYKDVHTSA-N. The full InChI is InChI=1S/C28H34Cl2F3N3O3/c1-18(34-22-10-11-23(24(30)17-22)25(37)35(2)3)6-4-7-19-12-14-36(15-13-19)26(38)27(39,28(31,32)33)20-8-5-9-21(29)16-20/h5,8-11,16-19,34,39H,4,6-7,12-15H2,1-3H3/t18-,27?/m0/s1.
What are the key properties of 2-chloro-4-[[(2S)-5-[1-[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]pentan-2-yl]amino]-N,N-dimethylbenzamide?
2-chloro-4-[[(2S)-5-[1-[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]pentan-2-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 588.50 g/mol, XLogP of 6.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(2S)-5-[1-[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]pentan-2-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 134442251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).