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

About 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

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 (PubChem CID 134442256) has the molecular formula C28H33ClF3N3O3 and a molecular weight of 552.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	134442256
Molecular Formula	C28H33ClF3N3O3
Molecular Weight	552.04 g/mol
Exact Mass	551.22
IUPAC Name	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
SMILES	CN(C)C(=O)c1ccc(NCCC[C@H]2CC23CCN(C(=O)C(O)(c2ccccc2)C(F)(F)F)CC3)cc1Cl
InChI	InChI=1S/C28H33ClF3N3O3/c1-34(2)24(36)22-11-10-21(17-23(22)29)33-14-6-9-20-18-26(20)12-15-35(16-13-26)25(37)27(38,28(30,31)32)19-7-4-3-5-8-19/h3-5,7-8,10-11,17,20,33,38H,6,9,12-16,18H2,1-2H3/t20-,27?/m0/s1
InChIKey	VDKDBIZUGYBIBC-SVQMELKDSA-N
XLogP	5.31
TPSA	72.88 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.04
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN(C)C(=O)c1ccc(NCCC[C@H]2CC23CCN(C(=O)C(O)(c2ccccc2)C(F)(F)F)CC3)cc1Cl.

What is the InChIKey of 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?

The InChIKey is VDKDBIZUGYBIBC-SVQMELKDSA-N. The full InChI is InChI=1S/C28H33ClF3N3O3/c1-34(2)24(36)22-11-10-21(17-23(22)29)33-14-6-9-20-18-26(20)12-15-35(16-13-26)25(37)27(38,28(30,31)32)19-7-4-3-5-8-19/h3-5,7-8,10-11,17,20,33,38H,6,9,12-16,18H2,1-2H3/t20-,27?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 552.04 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 134442256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).