2-chloro-N,N-dimethyl-4-[3-[(2S)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]propyl]benzamide

C28H32ClF3N2O3 — CID 142325113

IUPAC2-chloro-N,N-dimethyl-4-[3-[(2S)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]propyl]benzamide
SMILESCN(C)C(=O)c1ccc(CCC[C@H]2CC23CCN(C(=O)[C@](O)(c2ccccc2)C(F)(F)F)CC3)cc1Cl
InChIInChI=1S/C28H32ClF3N2O3/c1-33(2)24(35)22-12-11-19(17-23(22)29)7-6-10-21-18-26(21)13-15-34(16-14-26)25(36)27(37,28(30,31)32)20-8-4-3-5-9-20/h3-5,8-9,11-12,17,21,37H,6-7,10,13-16,18H2,1-2H3/t21-,27+/m0/s1
InChIKeyHJEGHJXYBFMCIT-KDYSTLNUSA-N
MW537.02 g/mol
LogP5.44
Rot. Bonds7

About 2-chloro-N,N-dimethyl-4-[3-[(2S)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]propyl]benzamide

2-chloro-N,N-dimethyl-4-[3-[(2S)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]propyl]benzamide (PubChem CID 142325113) has the molecular formula C28H32ClF3N2O3 and a molecular weight of 537.02 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[3-[(2S)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]propyl]benzamide.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-4-[3-[(2S)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]propyl]benzamide
PubChem CID142325113
Molecular FormulaC28H32ClF3N2O3
Molecular Weight537.02 g/mol
Exact Mass536.21
IUPAC Name2-chloro-N,N-dimethyl-4-[3-[(2S)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]propyl]benzamide
SMILESCN(C)C(=O)c1ccc(CCC[C@H]2CC23CCN(C(=O)[C@](O)(c2ccccc2)C(F)(F)F)CC3)cc1Cl
InChIInChI=1S/C28H32ClF3N2O3/c1-33(2)24(35)22-12-11-19(17-23(22)29)7-6-10-21-18-26(21)13-15-34(16-14-26)25(36)27(37,28(30,31)32)20-8-4-3-5-9-20/h3-5,8-9,11-12,17,21,37H,6-7,10,13-16,18H2,1-2H3/t21-,27+/m0/s1
InChIKeyHJEGHJXYBFMCIT-KDYSTLNUSA-N
XLogP5.44
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.02
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-[3-[(2S)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]propyl]benzamide?
The IUPAC name of 2-chloro-N,N-dimethyl-4-[3-[(2S)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]propyl]benzamide (CID 142325113) is 2-chloro-N,N-dimethyl-4-[3-[(2S)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]propyl]benzamide.
What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[3-[(2S)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]propyl]benzamide?
The canonical SMILES for 2-chloro-N,N-dimethyl-4-[3-[(2S)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]propyl]benzamide is CN(C)C(=O)c1ccc(CCC[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-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]propyl]benzamide?
The InChIKey is HJEGHJXYBFMCIT-KDYSTLNUSA-N. The full InChI is InChI=1S/C28H32ClF3N2O3/c1-33(2)24(35)22-12-11-19(17-23(22)29)7-6-10-21-18-26(21)13-15-34(16-14-26)25(36)27(37,28(30,31)32)20-8-4-3-5-9-20/h3-5,8-9,11-12,17,21,37H,6-7,10,13-16,18H2,1-2H3/t21-,27+/m0/s1.
What are the key properties of 2-chloro-N,N-dimethyl-4-[3-[(2S)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]propyl]benzamide?
2-chloro-N,N-dimethyl-4-[3-[(2S)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]propyl]benzamide has a molecular weight of 537.02 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-4-[3-[(2S)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]propyl]benzamide is sourced from PubChem (CID 142325113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).