N,N-dimethyl-4-[[1-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide

C27H33F3N4O3 — CID 166030707

IUPACN,N-dimethyl-4-[[1-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide
SMILESCc1cccc(C(O)(C(=O)N2CCC(N3CC(Nc4ccc(C(=O)N(C)C)cc4)C3)CC2)C(F)(F)F)c1
InChIInChI=1S/C27H33F3N4O3/c1-18-5-4-6-20(15-18)26(37,27(28,29)30)25(36)33-13-11-23(12-14-33)34-16-22(17-34)31-21-9-7-19(8-10-21)24(35)32(2)3/h4-10,15,22-23,31,37H,11-14,16-17H2,1-3H3
InChIKeyDXNVVMJXTOIBDK-UHFFFAOYSA-N
MW518.58 g/mol
LogP3.23
Rot. Bonds6

About N,N-dimethyl-4-[[1-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide

N,N-dimethyl-4-[[1-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide (PubChem CID 166030707) has the molecular formula C27H33F3N4O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is N,N-dimethyl-4-[[1-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[1-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide
PubChem CID166030707
Molecular FormulaC27H33F3N4O3
Molecular Weight518.58 g/mol
Exact Mass518.25
IUPAC NameN,N-dimethyl-4-[[1-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide
SMILESCc1cccc(C(O)(C(=O)N2CCC(N3CC(Nc4ccc(C(=O)N(C)C)cc4)C3)CC2)C(F)(F)F)c1
InChIInChI=1S/C27H33F3N4O3/c1-18-5-4-6-20(15-18)26(37,27(28,29)30)25(36)33-13-11-23(12-14-33)34-16-22(17-34)31-21-9-7-19(8-10-21)24(35)32(2)3/h4-10,15,22-23,31,37H,11-14,16-17H2,1-3H3
InChIKeyDXNVVMJXTOIBDK-UHFFFAOYSA-N
XLogP3.23
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[1-[1-[(2S)-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide
CID 167619136
(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-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-ethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 155069765
2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2,3-dimethylbutanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide;sulfane
CID 167587543
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
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
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-[[(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-4-[[1-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]amino]benzaldehyde;N,N-dimethylmethanamine
CID 166085244

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[1-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide?
The IUPAC name of 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) is N,N-dimethyl-4-[[1-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[[1-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide?
The canonical SMILES for N,N-dimethyl-4-[[1-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide is Cc1cccc(C(O)(C(=O)N2CCC(N3CC(Nc4ccc(C(=O)N(C)C)cc4)C3)CC2)C(F)(F)F)c1.
What is the InChIKey of N,N-dimethyl-4-[[1-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide?
The InChIKey is DXNVVMJXTOIBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O3/c1-18-5-4-6-20(15-18)26(37,27(28,29)30)25(36)33-13-11-23(12-14-33)34-16-22(17-34)31-21-9-7-19(8-10-21)24(35)32(2)3/h4-10,15,22-23,31,37H,11-14,16-17H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[[1-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide?
N,N-dimethyl-4-[[1-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide has a molecular weight of 518.58 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[1-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide is sourced from PubChem (CID 166030707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).