N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide

C25H30F3N3O3S — CID 134253881

IUPACN-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCS(=O)(=O)N1CCC(CNC(=O)c2ccc3c(c2)CCCN3Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C25H30F3N3O3S/c1-35(33,34)31-13-10-18(11-14-31)16-29-24(32)20-8-9-23-19(15-20)6-4-12-30(23)17-21-5-2-3-7-22(21)25(26,27)28/h2-3,5,7-9,15,18H,4,6,10-14,16-17H2,1H3,(H,29,32)
InChIKeyUAIVBQHPTJUTGI-UHFFFAOYSA-N
MW509.59 g/mol
LogP4.06
Rot. Bonds6

About N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide

N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 134253881) has the molecular formula C25H30F3N3O3S and a molecular weight of 509.59 g/mol. Its IUPAC name is N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID134253881
Molecular FormulaC25H30F3N3O3S
Molecular Weight509.59 g/mol
Exact Mass509.20
IUPAC NameN-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCS(=O)(=O)N1CCC(CNC(=O)c2ccc3c(c2)CCCN3Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C25H30F3N3O3S/c1-35(33,34)31-13-10-18(11-14-31)16-29-24(32)20-8-9-23-19(15-20)6-4-12-30(23)17-21-5-2-3-7-22(21)25(26,27)28/h2-3,5,7-9,15,18H,4,6,10-14,16-17H2,1H3,(H,29,32)
InChIKeyUAIVBQHPTJUTGI-UHFFFAOYSA-N
XLogP4.06
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide (CID 134253881) is N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide is CS(=O)(=O)N1CCC(CNC(=O)c2ccc3c(c2)CCCN3Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is UAIVBQHPTJUTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O3S/c1-35(33,34)31-13-10-18(11-14-31)16-29-24(32)20-8-9-23-19(15-20)6-4-12-30(23)17-21-5-2-3-7-22(21)25(26,27)28/h2-3,5,7-9,15,18H,4,6,10-14,16-17H2,1H3,(H,29,32).
What are the key properties of N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 509.59 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 134253881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).