1-methylsulfonyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidine-4-carboxamide

C15H21F3N4O3S — CID 71796994

IUPAC1-methylsulfonyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidine-4-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)C2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C15H21F3N4O3S/c1-10-9-12(15(16,17)18)21-13(20-10)3-6-19-14(23)11-4-7-22(8-5-11)26(2,24)25/h9,11H,3-8H2,1-2H3,(H,19,23)
InChIKeyOLTHIOJKZUZGSZ-UHFFFAOYSA-N
MW394.42 g/mol
LogP1.13
Rot. Bonds5

About 1-methylsulfonyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidine-4-carboxamide

1-methylsulfonyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidine-4-carboxamide (PubChem CID 71796994) has the molecular formula C15H21F3N4O3S and a molecular weight of 394.42 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidine-4-carboxamide
PubChem CID71796994
Molecular FormulaC15H21F3N4O3S
Molecular Weight394.42 g/mol
Exact Mass394.13
IUPAC Name1-methylsulfonyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidine-4-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)C2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C15H21F3N4O3S/c1-10-9-12(15(16,17)18)21-13(20-10)3-6-19-14(23)11-4-7-22(8-5-11)26(2,24)25/h9,11H,3-8H2,1-2H3,(H,19,23)
InChIKeyOLTHIOJKZUZGSZ-UHFFFAOYSA-N
XLogP1.13
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidine-4-carboxamide (CID 71796994) is 1-methylsulfonyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidine-4-carboxamide is Cc1cc(C(F)(F)F)nc(CCNC(=O)C2CCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of 1-methylsulfonyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidine-4-carboxamide?
The InChIKey is OLTHIOJKZUZGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O3S/c1-10-9-12(15(16,17)18)21-13(20-10)3-6-19-14(23)11-4-7-22(8-5-11)26(2,24)25/h9,11H,3-8H2,1-2H3,(H,19,23).
What are the key properties of 1-methylsulfonyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidine-4-carboxamide?
1-methylsulfonyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidine-4-carboxamide has a molecular weight of 394.42 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 71796994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).