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

C27H30ClF3N4O3 — CID 166030815

IUPAC2-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
SMILESCN(C)C(=O)c1ccc(NC2CN(C3CC4(C3)CN(C(=O)C(O)(c3ccccc3)C(F)(F)F)C4)C2)cc1Cl
InChIInChI=1S/C27H30ClF3N4O3/c1-33(2)23(36)21-9-8-18(10-22(21)28)32-19-13-34(14-19)20-11-25(12-20)15-35(16-25)24(37)26(38,27(29,30)31)17-6-4-3-5-7-17/h3-10,19-20,32,38H,11-16H2,1-2H3
InChIKeyUNUCXTYNMMFHSZ-UHFFFAOYSA-N
MW551.01 g/mol
LogP3.58
Rot. Bonds6

About 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

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 (PubChem CID 166030815) has the molecular formula C27H30ClF3N4O3 and a molecular weight of 551.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID166030815
Molecular FormulaC27H30ClF3N4O3
Molecular Weight551.01 g/mol
Exact Mass550.20
IUPAC Name2-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
SMILESCN(C)C(=O)c1ccc(NC2CN(C3CC4(C3)CN(C(=O)C(O)(c3ccccc3)C(F)(F)F)C4)C2)cc1Cl
InChIInChI=1S/C27H30ClF3N4O3/c1-33(2)23(36)21-9-8-18(10-22(21)28)32-19-13-34(14-19)20-11-25(12-20)15-35(16-25)24(37)26(38,27(29,30)31)17-6-4-3-5-7-17/h3-10,19-20,32,38H,11-16H2,1-2H3
InChIKeyUNUCXTYNMMFHSZ-UHFFFAOYSA-N
XLogP3.58
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.01
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
2-chloro-N,N-dimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide;sulfane
CID 167539037
tert-butyl 6-[3-[3-chloro-4-(dimethylcarbamoyl)anilino]azetidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166030591
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
(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
N,N,2-trimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide
CID 167665329
2-chloro-N,N-dimethyl-4-[3-[(2S)-6-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-6-azaspiro[2.5]octan-2-yl]propylamino]benzamide
CID 134442256
4-[[1-(azetidin-3-yl)azetidin-3-yl]amino]-2-chloro-N,N-dimethylbenzamide
CID 166030872
2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 167605053
2-chloro-N,N-dimethyl-4-[[1-[1-[1-(trifluoromethyl)cyclopentanecarbonyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide
CID 166030737
2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide
CID 167619136
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)c1ccc(NC2CN(C3CC4(C3)CN(C(=O)C(O)(c3ccccc3)C(F)(F)F)C4)C2)cc1Cl.
What is the InChIKey of 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?
The InChIKey is UNUCXTYNMMFHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N4O3/c1-33(2)23(36)21-9-8-18(10-22(21)28)32-19-13-34(14-19)20-11-25(12-20)15-35(16-25)24(37)26(38,27(29,30)31)17-6-4-3-5-7-17/h3-10,19-20,32,38H,11-16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 551.01 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 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 is sourced from PubChem (CID 166030815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).