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

C22H29F3N6O3S — CID 135332109

IUPACN-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)c(C4CCNCC4)c3)CC2)n1
InChIInChI=1S/C22H29F3N6O3S/c1-35(33,34)28-20-6-9-31(27-20)21(32)30-12-10-29(11-13-30)15-16-2-3-19(22(23,24)25)18(14-16)17-4-7-26-8-5-17/h2-3,6,9,14,17,26H,4-5,7-8,10-13,15H2,1H3,(H,27,28)
InChIKeyGCKHGFIIPZBPJJ-UHFFFAOYSA-N
MW514.57 g/mol
LogP2.53
Rot. Bonds5

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

N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 135332109) has the molecular formula C22H29F3N6O3S and a molecular weight of 514.57 g/mol. Its IUPAC name is N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
PubChem CID135332109
Molecular FormulaC22H29F3N6O3S
Molecular Weight514.57 g/mol
Exact Mass514.20
IUPAC NameN-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)c(C4CCNCC4)c3)CC2)n1
InChIInChI=1S/C22H29F3N6O3S/c1-35(33,34)28-20-6-9-31(27-20)21(32)30-12-10-29(11-13-30)15-16-2-3-19(22(23,24)25)18(14-16)17-4-7-26-8-5-17/h2-3,6,9,14,17,26H,4-5,7-8,10-13,15H2,1H3,(H,27,28)
InChIKeyGCKHGFIIPZBPJJ-UHFFFAOYSA-N
XLogP2.53
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 135332109) is N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is CS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)c(C4CCNCC4)c3)CC2)n1.
What is the InChIKey of N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The InChIKey is GCKHGFIIPZBPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N6O3S/c1-35(33,34)28-20-6-9-31(27-20)21(32)30-12-10-29(11-13-30)15-16-2-3-19(22(23,24)25)18(14-16)17-4-7-26-8-5-17/h2-3,6,9,14,17,26H,4-5,7-8,10-13,15H2,1H3,(H,27,28).
What are the key properties of N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 514.57 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 135332109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).