1-methylsulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide

C13H19F3N4O4S — CID 19583515

IUPAC1-methylsulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)Nc2cnn(COCC(F)(F)F)c2)C1
InChIInChI=1S/C13H19F3N4O4S/c1-25(22,23)20-4-2-3-10(6-20)12(21)18-11-5-17-19(7-11)9-24-8-13(14,15)16/h5,7,10H,2-4,6,8-9H2,1H3,(H,18,21)
InChIKeyBGMVOPRDNQHCLL-UHFFFAOYSA-N
MW384.38 g/mol
LogP1.03
Rot. Bonds6

About 1-methylsulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide

1-methylsulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide (PubChem CID 19583515) has the molecular formula C13H19F3N4O4S and a molecular weight of 384.38 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide
PubChem CID19583515
Molecular FormulaC13H19F3N4O4S
Molecular Weight384.38 g/mol
Exact Mass384.11
IUPAC Name1-methylsulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)Nc2cnn(COCC(F)(F)F)c2)C1
InChIInChI=1S/C13H19F3N4O4S/c1-25(22,23)20-4-2-3-10(6-20)12(21)18-11-5-17-19(7-11)9-24-8-13(14,15)16/h5,7,10H,2-4,6,8-9H2,1H3,(H,18,21)
InChIKeyBGMVOPRDNQHCLL-UHFFFAOYSA-N
XLogP1.03
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide (CID 19583515) is 1-methylsulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide is CS(=O)(=O)N1CCCC(C(=O)Nc2cnn(COCC(F)(F)F)c2)C1.
What is the InChIKey of 1-methylsulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide?
The InChIKey is BGMVOPRDNQHCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O4S/c1-25(22,23)20-4-2-3-10(6-20)12(21)18-11-5-17-19(7-11)9-24-8-13(14,15)16/h5,7,10H,2-4,6,8-9H2,1H3,(H,18,21).
What are the key properties of 1-methylsulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide?
1-methylsulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide has a molecular weight of 384.38 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 19583515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).