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

C21H27F3N6O3S — CID 135375873

IUPACN-[1-[4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnn(C(=O)N2CCN(Cc3ccc(N4CCCC4)cc3C(F)(F)F)CC2)c1
InChIInChI=1S/C21H27F3N6O3S/c1-34(32,33)26-17-13-25-30(15-17)20(31)29-10-8-27(9-11-29)14-16-4-5-18(28-6-2-3-7-28)12-19(16)21(22,23)24/h4-5,12-13,15,26H,2-3,6-11,14H2,1H3
InChIKeyUGULAPYWFGCRBA-UHFFFAOYSA-N
MW500.55 g/mol
LogP2.66
Rot. Bonds5

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

N-[1-[4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide (PubChem CID 135375873) has the molecular formula C21H27F3N6O3S and a molecular weight of 500.55 g/mol. Its IUPAC name is N-[1-[4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide
PubChem CID135375873
Molecular FormulaC21H27F3N6O3S
Molecular Weight500.55 g/mol
Exact Mass500.18
IUPAC NameN-[1-[4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnn(C(=O)N2CCN(Cc3ccc(N4CCCC4)cc3C(F)(F)F)CC2)c1
InChIInChI=1S/C21H27F3N6O3S/c1-34(32,33)26-17-13-25-30(15-17)20(31)29-10-8-27(9-11-29)14-16-4-5-18(28-6-2-3-7-28)12-19(16)21(22,23)24/h4-5,12-13,15,26H,2-3,6-11,14H2,1H3
InChIKeyUGULAPYWFGCRBA-UHFFFAOYSA-N
XLogP2.66
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide (CID 135375873) is N-[1-[4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide is CS(=O)(=O)Nc1cnn(C(=O)N2CCN(Cc3ccc(N4CCCC4)cc3C(F)(F)F)CC2)c1.
What is the InChIKey of N-[1-[4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide?
The InChIKey is UGULAPYWFGCRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O3S/c1-34(32,33)26-17-13-25-30(15-17)20(31)29-10-8-27(9-11-29)14-16-4-5-18(28-6-2-3-7-28)12-19(16)21(22,23)24/h4-5,12-13,15,26H,2-3,6-11,14H2,1H3.
What are the key properties of N-[1-[4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide?
N-[1-[4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide has a molecular weight of 500.55 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide is sourced from PubChem (CID 135375873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).