(3R)-3-(methanesulfonamido)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C17H20F3N5O3S — CID 95288930

IUPAC(3R)-3-(methanesulfonamido)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCS(=O)(=O)N[C@@H]1CCCN(C(=O)Nc2ccc(-n3cccn3)cc2C(F)(F)F)C1
InChIInChI=1S/C17H20F3N5O3S/c1-29(27,28)23-12-4-2-8-24(11-12)16(26)22-15-6-5-13(25-9-3-7-21-25)10-14(15)17(18,19)20/h3,5-7,9-10,12,23H,2,4,8,11H2,1H3,(H,22,26)/t12-/m1/s1
InChIKeyJEFLHOUJBFJKJL-GFCCVEGCSA-N
MW431.44 g/mol
LogP2.44
Rot. Bonds4

About (3R)-3-(methanesulfonamido)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

(3R)-3-(methanesulfonamido)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 95288930) has the molecular formula C17H20F3N5O3S and a molecular weight of 431.44 g/mol. Its IUPAC name is (3R)-3-(methanesulfonamido)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-(methanesulfonamido)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID95288930
Molecular FormulaC17H20F3N5O3S
Molecular Weight431.44 g/mol
Exact Mass431.12
IUPAC Name(3R)-3-(methanesulfonamido)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCS(=O)(=O)N[C@@H]1CCCN(C(=O)Nc2ccc(-n3cccn3)cc2C(F)(F)F)C1
InChIInChI=1S/C17H20F3N5O3S/c1-29(27,28)23-12-4-2-8-24(11-12)16(26)22-15-6-5-13(25-9-3-7-21-25)10-14(15)17(18,19)20/h3,5-7,9-10,12,23H,2,4,8,11H2,1H3,(H,22,26)/t12-/m1/s1
InChIKeyJEFLHOUJBFJKJL-GFCCVEGCSA-N
XLogP2.44
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(methanesulfonamido)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of (3R)-3-(methanesulfonamido)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 95288930) is (3R)-3-(methanesulfonamido)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-(methanesulfonamido)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for (3R)-3-(methanesulfonamido)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide is CS(=O)(=O)N[C@@H]1CCCN(C(=O)Nc2ccc(-n3cccn3)cc2C(F)(F)F)C1.
What is the InChIKey of (3R)-3-(methanesulfonamido)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is JEFLHOUJBFJKJL-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20F3N5O3S/c1-29(27,28)23-12-4-2-8-24(11-12)16(26)22-15-6-5-13(25-9-3-7-21-25)10-14(15)17(18,19)20/h3,5-7,9-10,12,23H,2,4,8,11H2,1H3,(H,22,26)/t12-/m1/s1.
What are the key properties of (3R)-3-(methanesulfonamido)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
(3R)-3-(methanesulfonamido)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 431.44 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(methanesulfonamido)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 95288930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).