4-[[1-[1-[(2R)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide

C26H30ClF3N4O3 — CID 166030546

IUPAC4-[[1-[1-[(2R)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC2CN(C3CCN(C(=O)[C@](O)(c4cccc(Cl)c4)C(F)(F)F)CC3)C2)cc1
InChIInChI=1S/C26H30ClF3N4O3/c1-32(2)23(35)17-6-8-20(9-7-17)31-21-15-34(16-21)22-10-12-33(13-11-22)24(36)25(37,26(28,29)30)18-4-3-5-19(27)14-18/h3-9,14,21-22,31,37H,10-13,15-16H2,1-2H3/t25-/m1/s1
InChIKeyUFPHJRXNMQETDK-RUZDIDTESA-N
MW539.00 g/mol
LogP3.58
Rot. Bonds6

About 4-[[1-[1-[(2R)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide

4-[[1-[1-[(2R)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide (PubChem CID 166030546) has the molecular formula C26H30ClF3N4O3 and a molecular weight of 539.00 g/mol. Its IUPAC name is 4-[[1-[1-[(2R)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[1-[1-[(2R)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide
PubChem CID166030546
Molecular FormulaC26H30ClF3N4O3
Molecular Weight539.00 g/mol
Exact Mass538.20
IUPAC Name4-[[1-[1-[(2R)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC2CN(C3CCN(C(=O)[C@](O)(c4cccc(Cl)c4)C(F)(F)F)CC3)C2)cc1
InChIInChI=1S/C26H30ClF3N4O3/c1-32(2)23(35)17-6-8-20(9-7-17)31-21-15-34(16-21)22-10-12-33(13-11-22)24(36)25(37,26(28,29)30)18-4-3-5-19(27)14-18/h3-9,14,21-22,31,37H,10-13,15-16H2,1-2H3/t25-/m1/s1
InChIKeyUFPHJRXNMQETDK-RUZDIDTESA-N
XLogP3.58
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.00
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-4-[[1-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide
CID 166030707
(2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
CID 166030921
2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)-4-[[1-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide
CID 166030912
2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide
CID 167619136
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
2-chloro-N,N-dimethyl-4-[[1-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]amino]benzamide
CID 166030815
4-[4-[[1-[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 155069763
2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2,3-dimethylbutanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide;sulfane
CID 167587543
(2S)-1-[4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-chlorophenyl)-2-hydroxypropan-1-one;sulfane
CID 167655209
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
(2S)-1-[4-[3-[3-chloro-4-(4-methylimidazole-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-chlorophenyl)-2-hydroxypropan-1-one;sulfane
CID 167616112
1-[4-[3-[[(2E,4E)-5-chlorohexa-2,4-dien-3-yl]amino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
CID 166085136

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-[(2R)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 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) is 4-[[1-[1-[(2R)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[1-[1-[(2R)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[1-[1-[(2R)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NC2CN(C3CCN(C(=O)[C@](O)(c4cccc(Cl)c4)C(F)(F)F)CC3)C2)cc1.
What is the InChIKey of 4-[[1-[1-[(2R)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide?
The InChIKey is UFPHJRXNMQETDK-RUZDIDTESA-N. The full InChI is InChI=1S/C26H30ClF3N4O3/c1-32(2)23(35)17-6-8-20(9-7-17)31-21-15-34(16-21)22-10-12-33(13-11-22)24(36)25(37,26(28,29)30)18-4-3-5-19(27)14-18/h3-9,14,21-22,31,37H,10-13,15-16H2,1-2H3/t25-/m1/s1.
What are the key properties of 4-[[1-[1-[(2R)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide?
4-[[1-[1-[(2R)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 539.00 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[1-[(2R)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 166030546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).