N-[1-[4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

C25H34F4N6O3S — CID 135387756

IUPACN-[1-[4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCN(Cc1ccc(C(F)(F)F)c(N2CCC(F)CC2)c1)C1(C)CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC1
InChIInChI=1S/C25H34F4N6O3S/c1-24(9-14-34(15-10-24)23(36)35-13-8-22(30-35)31-39(3,37)38)32(2)17-18-4-5-20(25(27,28)29)21(16-18)33-11-6-19(26)7-12-33/h4-5,8,13,16,19H,6-7,9-12,14-15,17H2,1-3H3,(H,30,31)
InChIKeyQUAIBZILTHNYNQ-UHFFFAOYSA-N
MW574.65 g/mol
LogP4.17
Rot. Bonds6

About N-[1-[4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

N-[1-[4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 135387756) has the molecular formula C25H34F4N6O3S and a molecular weight of 574.65 g/mol. Its IUPAC name is N-[1-[4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
PubChem CID135387756
Molecular FormulaC25H34F4N6O3S
Molecular Weight574.65 g/mol
Exact Mass574.23
IUPAC NameN-[1-[4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCN(Cc1ccc(C(F)(F)F)c(N2CCC(F)CC2)c1)C1(C)CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC1
InChIInChI=1S/C25H34F4N6O3S/c1-24(9-14-34(15-10-24)23(36)35-13-8-22(30-35)31-39(3,37)38)32(2)17-18-4-5-20(25(27,28)29)21(16-18)33-11-6-19(26)7-12-33/h4-5,8,13,16,19H,6-7,9-12,14-15,17H2,1-3H3,(H,30,31)
InChIKeyQUAIBZILTHNYNQ-UHFFFAOYSA-N
XLogP4.17
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.65
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 135387756) is N-[1-[4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is CN(Cc1ccc(C(F)(F)F)c(N2CCC(F)CC2)c1)C1(C)CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC1.
What is the InChIKey of N-[1-[4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The InChIKey is QUAIBZILTHNYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F4N6O3S/c1-24(9-14-34(15-10-24)23(36)35-13-8-22(30-35)31-39(3,37)38)32(2)17-18-4-5-20(25(27,28)29)21(16-18)33-11-6-19(26)7-12-33/h4-5,8,13,16,19H,6-7,9-12,14-15,17H2,1-3H3,(H,30,31).
What are the key properties of N-[1-[4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
N-[1-[4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 574.65 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 135387756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).