1-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-2-carboxamide

C15H21F3N4O — CID 72853317

IUPAC1-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-2-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CNC(=O)C2CCCCCN2C)n1
InChIInChI=1S/C15H21F3N4O/c1-10-8-12(15(16,17)18)21-13(20-10)9-19-14(23)11-6-4-3-5-7-22(11)2/h8,11H,3-7,9H2,1-2H3,(H,19,23)
InChIKeyWSXZHLSPHMSHIX-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.29
Rot. Bonds3

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

1-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-2-carboxamide (PubChem CID 72853317) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is 1-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-2-carboxamide
PubChem CID72853317
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name1-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-2-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CNC(=O)C2CCCCCN2C)n1
InChIInChI=1S/C15H21F3N4O/c1-10-8-12(15(16,17)18)21-13(20-10)9-19-14(23)11-6-4-3-5-7-22(11)2/h8,11H,3-7,9H2,1-2H3,(H,19,23)
InChIKeyWSXZHLSPHMSHIX-UHFFFAOYSA-N
XLogP2.29
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-2-carboxamide?
The IUPAC name of 1-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-2-carboxamide (CID 72853317) is 1-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-2-carboxamide?
The canonical SMILES for 1-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-2-carboxamide is Cc1cc(C(F)(F)F)nc(CNC(=O)C2CCCCCN2C)n1.
What is the InChIKey of 1-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-2-carboxamide?
The InChIKey is WSXZHLSPHMSHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O/c1-10-8-12(15(16,17)18)21-13(20-10)9-19-14(23)11-6-4-3-5-7-22(11)2/h8,11H,3-7,9H2,1-2H3,(H,19,23).
What are the key properties of 1-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-2-carboxamide?
1-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-2-carboxamide has a molecular weight of 330.35 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-2-carboxamide is sourced from PubChem (CID 72853317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).