N-[1-[3-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

C22H29F3N6O3S — CID 142483088

About N-[1-[3-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

N-[1-[3-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 142483088) has the molecular formula C22H29F3N6O3S and a molecular weight of 514.57 g/mol. Its IUPAC name is N-[1-[3-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[3-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
• PubChem CID: 142483088
• Molecular Formula: C22H29F3N6O3S
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.20
• IUPAC Name: N-[1-[3-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
• SMILES: CC1CN(C(=O)n2ccc(NS(C)(=O)=O)n2)CCN1Cc1ccc(C(F)(F)F)cc1N1CCCC1
• InChI: InChI=1S/C22H29F3N6O3S/c1-16-14-30(21(32)31-10-7-20(26-31)27-35(2,33)34)12-11-29(16)15-17-5-6-18(22(23,24)25)13-19(17)28-8-3-4-9-28/h5-7,10,13,16H,3-4,8-9,11-12,14-15H2,1-2H3,(H,26,27)
• InChIKey: VTNJSRBZISXOTL-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 90.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?

The IUPAC name of N-[1-[3-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 142483088) is N-[1-[3-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.

What is the SMILES notation for N-[1-[3-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?

The canonical SMILES for N-[1-[3-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is CC1CN(C(=O)n2ccc(NS(C)(=O)=O)n2)CCN1Cc1ccc(C(F)(F)F)cc1N1CCCC1.

What is the InChIKey of N-[1-[3-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?

The InChIKey is VTNJSRBZISXOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N6O3S/c1-16-14-30(21(32)31-10-7-20(26-31)27-35(2,33)34)12-11-29(16)15-17-5-6-18(22(23,24)25)13-19(17)28-8-3-4-9-28/h5-7,10,13,16H,3-4,8-9,11-12,14-15H2,1-2H3,(H,26,27).

What are the key properties of N-[1-[3-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?

N-[1-[3-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 514.57 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 142483088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).