2-chloro-4-[2-[7-[3,3-difluoro-2-(3-methylphenyl)butanoyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]-N,N-dimethylbenzamide

C30H38ClF2N3O2 — CID 142325040

IUPAC2-chloro-4-[2-[7-[3,3-difluoro-2-(3-methylphenyl)butanoyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]-N,N-dimethylbenzamide
SMILESCc1cccc(C(C(=O)N2CCC3(CC2)CC(CCNc2ccc(C(=O)N(C)C)c(Cl)c2)C3)C(C)(F)F)c1
InChIInChI=1S/C30H38ClF2N3O2/c1-20-6-5-7-22(16-20)26(29(2,32)33)28(38)36-14-11-30(12-15-36)18-21(19-30)10-13-34-23-8-9-24(25(31)17-23)27(37)35(3)4/h5-9,16-17,21,26,34H,10-15,18-19H2,1-4H3
InChIKeyIZWTYWPJAUYKSD-UHFFFAOYSA-N
MW546.10 g/mol
LogP6.61
Rot. Bonds8

About 2-chloro-4-[2-[7-[3,3-difluoro-2-(3-methylphenyl)butanoyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]-N,N-dimethylbenzamide

2-chloro-4-[2-[7-[3,3-difluoro-2-(3-methylphenyl)butanoyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]-N,N-dimethylbenzamide (PubChem CID 142325040) has the molecular formula C30H38ClF2N3O2 and a molecular weight of 546.10 g/mol. Its IUPAC name is 2-chloro-4-[2-[7-[3,3-difluoro-2-(3-methylphenyl)butanoyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[2-[7-[3,3-difluoro-2-(3-methylphenyl)butanoyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]-N,N-dimethylbenzamide
PubChem CID142325040
Molecular FormulaC30H38ClF2N3O2
Molecular Weight546.10 g/mol
Exact Mass545.26
IUPAC Name2-chloro-4-[2-[7-[3,3-difluoro-2-(3-methylphenyl)butanoyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]-N,N-dimethylbenzamide
SMILESCc1cccc(C(C(=O)N2CCC3(CC2)CC(CCNc2ccc(C(=O)N(C)C)c(Cl)c2)C3)C(C)(F)F)c1
InChIInChI=1S/C30H38ClF2N3O2/c1-20-6-5-7-22(16-20)26(29(2,32)33)28(38)36-14-11-30(12-15-36)18-21(19-30)10-13-34-23-8-9-24(25(31)17-23)27(37)35(3)4/h5-9,16-17,21,26,34H,10-15,18-19H2,1-4H3
InChIKeyIZWTYWPJAUYKSD-UHFFFAOYSA-N
XLogP6.61
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.10
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-chloro-4-[1,1-difluoro-4-[1-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 142320953
N-[3-chloro-4-(dimethylcarbamoyl)phenyl]-4,4-difluoropiperidine-1-carboxamide
CID 118766001
2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide
CID 167619136
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
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-N,N-dimethyl-4-[4-[1-[2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
CID 145309780
4-[2-(7-azaspiro[3.5]nonan-2-yl)ethoxy]-2-chloro-N,N-dimethylbenzamide;ethane
CID 142320936
2-chloro-N,N-dimethyl-4-[4-[1-[4,4,4-trifluoro-3-(3-methoxyphenyl)butanoyl]piperidin-4-yl]butoxy]benzamide
CID 134434085
(2R)-1-[(2R)-2-[3-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]propyl]-6-azaspiro[2.5]octan-6-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
CID 142321220
2-chloro-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide
CID 129196802
2-chloro-N,N-dimethyl-4-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butoxy]benzamide
CID 155039598

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[7-[3,3-difluoro-2-(3-methylphenyl)butanoyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[2-[7-[3,3-difluoro-2-(3-methylphenyl)butanoyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]-N,N-dimethylbenzamide (CID 142325040) is 2-chloro-4-[2-[7-[3,3-difluoro-2-(3-methylphenyl)butanoyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[2-[7-[3,3-difluoro-2-(3-methylphenyl)butanoyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[2-[7-[3,3-difluoro-2-(3-methylphenyl)butanoyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]-N,N-dimethylbenzamide is Cc1cccc(C(C(=O)N2CCC3(CC2)CC(CCNc2ccc(C(=O)N(C)C)c(Cl)c2)C3)C(C)(F)F)c1.
What is the InChIKey of 2-chloro-4-[2-[7-[3,3-difluoro-2-(3-methylphenyl)butanoyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]-N,N-dimethylbenzamide?
The InChIKey is IZWTYWPJAUYKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClF2N3O2/c1-20-6-5-7-22(16-20)26(29(2,32)33)28(38)36-14-11-30(12-15-36)18-21(19-30)10-13-34-23-8-9-24(25(31)17-23)27(37)35(3)4/h5-9,16-17,21,26,34H,10-15,18-19H2,1-4H3.
What are the key properties of 2-chloro-4-[2-[7-[3,3-difluoro-2-(3-methylphenyl)butanoyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]-N,N-dimethylbenzamide?
2-chloro-4-[2-[7-[3,3-difluoro-2-(3-methylphenyl)butanoyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]-N,N-dimethylbenzamide has a molecular weight of 546.10 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[7-[3,3-difluoro-2-(3-methylphenyl)butanoyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 142325040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).