8-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C29H31F5N4O4S — CID 66815982

IUPAC8-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCC(F)(F)CC2)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C29H31F5N4O4S/c1-19-17-22(25(39)37-12-10-28(30,31)11-13-37)6-5-20(19)7-16-43(41,42)38-14-8-27(9-15-38)26(40)35-24(36-27)21-3-2-4-23(18-21)29(32,33)34/h2-6,17-18H,7-16H2,1H3,(H,35,36,40)
InChIKeyBMTBLNPIEMCGPC-UHFFFAOYSA-N
MW626.65 g/mol
LogP4.17
Rot. Bonds6

About 8-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66815982) has the molecular formula C29H31F5N4O4S and a molecular weight of 626.65 g/mol. Its IUPAC name is 8-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66815982
Molecular FormulaC29H31F5N4O4S
Molecular Weight626.65 g/mol
Exact Mass626.20
IUPAC Name8-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCC(F)(F)CC2)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C29H31F5N4O4S/c1-19-17-22(25(39)37-12-10-28(30,31)11-13-37)6-5-20(19)7-16-43(41,42)38-14-8-27(9-15-38)26(40)35-24(36-27)21-3-2-4-23(18-21)29(32,33)34/h2-6,17-18H,7-16H2,1H3,(H,35,36,40)
InChIKeyBMTBLNPIEMCGPC-UHFFFAOYSA-N
XLogP4.17
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.65
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66815982) is 8-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(C(=O)N2CCC(F)(F)CC2)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O.
What is the InChIKey of 8-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is BMTBLNPIEMCGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F5N4O4S/c1-19-17-22(25(39)37-12-10-28(30,31)11-13-37)6-5-20(19)7-16-43(41,42)38-14-8-27(9-15-38)26(40)35-24(36-27)21-3-2-4-23(18-21)29(32,33)34/h2-6,17-18H,7-16H2,1H3,(H,35,36,40).
What are the key properties of 8-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 626.65 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66815982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).