2-chloro-N,N-dimethyl-4-[2-[2-[methyl-(3,3,3-trifluoro-2-phenylpropanoyl)amino]ethyl]-6-azaspiro[2.5]octan-6-yl]benzamide

C28H33ClF3N3O2 — CID 142321244

IUPAC2-chloro-N,N-dimethyl-4-[2-[2-[methyl-(3,3,3-trifluoro-2-phenylpropanoyl)amino]ethyl]-6-azaspiro[2.5]octan-6-yl]benzamide
SMILESCN(C)C(=O)c1ccc(N2CCC3(CC2)CC3CCN(C)C(=O)C(c2ccccc2)C(F)(F)F)cc1Cl
InChIInChI=1S/C28H33ClF3N3O2/c1-33(2)25(36)22-10-9-21(17-23(22)29)35-15-12-27(13-16-35)18-20(27)11-14-34(3)26(37)24(28(30,31)32)19-7-5-4-6-8-19/h4-10,17,20,24H,11-16,18H2,1-3H3
InChIKeyXSYRQACXCWVIJG-UHFFFAOYSA-N
MW536.04 g/mol
LogP5.84
Rot. Bonds7

About 2-chloro-N,N-dimethyl-4-[2-[2-[methyl-(3,3,3-trifluoro-2-phenylpropanoyl)amino]ethyl]-6-azaspiro[2.5]octan-6-yl]benzamide

2-chloro-N,N-dimethyl-4-[2-[2-[methyl-(3,3,3-trifluoro-2-phenylpropanoyl)amino]ethyl]-6-azaspiro[2.5]octan-6-yl]benzamide (PubChem CID 142321244) has the molecular formula C28H33ClF3N3O2 and a molecular weight of 536.04 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[2-[2-[methyl-(3,3,3-trifluoro-2-phenylpropanoyl)amino]ethyl]-6-azaspiro[2.5]octan-6-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-4-[2-[2-[methyl-(3,3,3-trifluoro-2-phenylpropanoyl)amino]ethyl]-6-azaspiro[2.5]octan-6-yl]benzamide
PubChem CID142321244
Molecular FormulaC28H33ClF3N3O2
Molecular Weight536.04 g/mol
Exact Mass535.22
IUPAC Name2-chloro-N,N-dimethyl-4-[2-[2-[methyl-(3,3,3-trifluoro-2-phenylpropanoyl)amino]ethyl]-6-azaspiro[2.5]octan-6-yl]benzamide
SMILESCN(C)C(=O)c1ccc(N2CCC3(CC2)CC3CCN(C)C(=O)C(c2ccccc2)C(F)(F)F)cc1Cl
InChIInChI=1S/C28H33ClF3N3O2/c1-33(2)25(36)22-10-9-21(17-23(22)29)35-15-12-27(13-16-35)18-20(27)11-14-34(3)26(37)24(28(30,31)32)19-7-5-4-6-8-19/h4-10,17,20,24H,11-16,18H2,1-3H3
InChIKeyXSYRQACXCWVIJG-UHFFFAOYSA-N
XLogP5.84
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.04
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-[2-[2-[methyl-(3,3,3-trifluoro-2-phenylpropanoyl)amino]ethyl]-6-azaspiro[2.5]octan-6-yl]benzamide?
The IUPAC name of 2-chloro-N,N-dimethyl-4-[2-[2-[methyl-(3,3,3-trifluoro-2-phenylpropanoyl)amino]ethyl]-6-azaspiro[2.5]octan-6-yl]benzamide (CID 142321244) is 2-chloro-N,N-dimethyl-4-[2-[2-[methyl-(3,3,3-trifluoro-2-phenylpropanoyl)amino]ethyl]-6-azaspiro[2.5]octan-6-yl]benzamide.
What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[2-[2-[methyl-(3,3,3-trifluoro-2-phenylpropanoyl)amino]ethyl]-6-azaspiro[2.5]octan-6-yl]benzamide?
The canonical SMILES for 2-chloro-N,N-dimethyl-4-[2-[2-[methyl-(3,3,3-trifluoro-2-phenylpropanoyl)amino]ethyl]-6-azaspiro[2.5]octan-6-yl]benzamide is CN(C)C(=O)c1ccc(N2CCC3(CC2)CC3CCN(C)C(=O)C(c2ccccc2)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-N,N-dimethyl-4-[2-[2-[methyl-(3,3,3-trifluoro-2-phenylpropanoyl)amino]ethyl]-6-azaspiro[2.5]octan-6-yl]benzamide?
The InChIKey is XSYRQACXCWVIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF3N3O2/c1-33(2)25(36)22-10-9-21(17-23(22)29)35-15-12-27(13-16-35)18-20(27)11-14-34(3)26(37)24(28(30,31)32)19-7-5-4-6-8-19/h4-10,17,20,24H,11-16,18H2,1-3H3.
What are the key properties of 2-chloro-N,N-dimethyl-4-[2-[2-[methyl-(3,3,3-trifluoro-2-phenylpropanoyl)amino]ethyl]-6-azaspiro[2.5]octan-6-yl]benzamide?
2-chloro-N,N-dimethyl-4-[2-[2-[methyl-(3,3,3-trifluoro-2-phenylpropanoyl)amino]ethyl]-6-azaspiro[2.5]octan-6-yl]benzamide has a molecular weight of 536.04 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-4-[2-[2-[methyl-(3,3,3-trifluoro-2-phenylpropanoyl)amino]ethyl]-6-azaspiro[2.5]octan-6-yl]benzamide is sourced from PubChem (CID 142321244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).