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

C22H29F3N6O3S — CID 135387074

IUPACN-[1-[4-[N-methyl-2-pyrrolidin-1-yl-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCN(c1ccc(C(F)(F)F)cc1N1CCCC1)C1CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC1
InChIInChI=1S/C22H29F3N6O3S/c1-28(18-6-5-16(22(23,24)25)15-19(18)29-10-3-4-11-29)17-7-12-30(13-8-17)21(32)31-14-9-20(26-31)27-35(2,33)34/h5-6,9,14-15,17H,3-4,7-8,10-13H2,1-2H3,(H,26,27)
InChIKeyZWOXPVCMQGWXKW-UHFFFAOYSA-N
MW514.57 g/mol
LogP3.44
Rot. Bonds5

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

N-[1-[4-[N-methyl-2-pyrrolidin-1-yl-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 135387074) has the molecular formula C22H29F3N6O3S and a molecular weight of 514.57 g/mol. Its IUPAC name is N-[1-[4-[N-methyl-2-pyrrolidin-1-yl-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[N-methyl-2-pyrrolidin-1-yl-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
PubChem CID135387074
Molecular FormulaC22H29F3N6O3S
Molecular Weight514.57 g/mol
Exact Mass514.20
IUPAC NameN-[1-[4-[N-methyl-2-pyrrolidin-1-yl-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCN(c1ccc(C(F)(F)F)cc1N1CCCC1)C1CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC1
InChIInChI=1S/C22H29F3N6O3S/c1-28(18-6-5-16(22(23,24)25)15-19(18)29-10-3-4-11-29)17-7-12-30(13-8-17)21(32)31-14-9-20(26-31)27-35(2,33)34/h5-6,9,14-15,17H,3-4,7-8,10-13H2,1-2H3,(H,26,27)
InChIKeyZWOXPVCMQGWXKW-UHFFFAOYSA-N
XLogP3.44
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[N-methyl-2-pyrrolidin-1-yl-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[4-[N-methyl-2-pyrrolidin-1-yl-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 135387074) is N-[1-[4-[N-methyl-2-pyrrolidin-1-yl-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-[N-methyl-2-pyrrolidin-1-yl-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[4-[N-methyl-2-pyrrolidin-1-yl-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is CN(c1ccc(C(F)(F)F)cc1N1CCCC1)C1CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC1.
What is the InChIKey of N-[1-[4-[N-methyl-2-pyrrolidin-1-yl-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The InChIKey is ZWOXPVCMQGWXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N6O3S/c1-28(18-6-5-16(22(23,24)25)15-19(18)29-10-3-4-11-29)17-7-12-30(13-8-17)21(32)31-14-9-20(26-31)27-35(2,33)34/h5-6,9,14-15,17H,3-4,7-8,10-13H2,1-2H3,(H,26,27).
What are the key properties of N-[1-[4-[N-methyl-2-pyrrolidin-1-yl-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
N-[1-[4-[N-methyl-2-pyrrolidin-1-yl-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 514.57 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[N-methyl-2-pyrrolidin-1-yl-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 135387074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).