(2S,4R)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-propyl-2-(trifluoromethyl)oxepane-2-carboxamide

C17H26F3N3O2 — CID 16725235

IUPAC(2S,4R)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-propyl-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESCCC[C@@H]1CCCO[C@@](C(=O)NCc2cc(C)n(C)n2)(C(F)(F)F)C1
InChIInChI=1S/C17H26F3N3O2/c1-4-6-13-7-5-8-25-16(10-13,17(18,19)20)15(24)21-11-14-9-12(2)23(3)22-14/h9,13H,4-8,10-11H2,1-3H3,(H,21,24)/t13-,16+/m1/s1
InChIKeyRPBKYQVSXPLKJU-CJNGLKHVSA-N
MW361.41 g/mol
LogP3.26
Rot. Bonds5

About (2S,4R)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-propyl-2-(trifluoromethyl)oxepane-2-carboxamide

(2S,4R)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-propyl-2-(trifluoromethyl)oxepane-2-carboxamide (PubChem CID 16725235) has the molecular formula C17H26F3N3O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is (2S,4R)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-propyl-2-(trifluoromethyl)oxepane-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-propyl-2-(trifluoromethyl)oxepane-2-carboxamide
PubChem CID16725235
Molecular FormulaC17H26F3N3O2
Molecular Weight361.41 g/mol
Exact Mass361.20
IUPAC Name(2S,4R)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-propyl-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESCCC[C@@H]1CCCO[C@@](C(=O)NCc2cc(C)n(C)n2)(C(F)(F)F)C1
InChIInChI=1S/C17H26F3N3O2/c1-4-6-13-7-5-8-25-16(10-13,17(18,19)20)15(24)21-11-14-9-12(2)23(3)22-14/h9,13H,4-8,10-11H2,1-3H3,(H,21,24)/t13-,16+/m1/s1
InChIKeyRPBKYQVSXPLKJU-CJNGLKHVSA-N
XLogP3.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-propyl-2-(trifluoromethyl)oxepane-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-propyl-2-(trifluoromethyl)oxepane-2-carboxamide (CID 16725235) is (2S,4R)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-propyl-2-(trifluoromethyl)oxepane-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-propyl-2-(trifluoromethyl)oxepane-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-propyl-2-(trifluoromethyl)oxepane-2-carboxamide is CCC[C@@H]1CCCO[C@@](C(=O)NCc2cc(C)n(C)n2)(C(F)(F)F)C1.
What is the InChIKey of (2S,4R)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-propyl-2-(trifluoromethyl)oxepane-2-carboxamide?
The InChIKey is RPBKYQVSXPLKJU-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H26F3N3O2/c1-4-6-13-7-5-8-25-16(10-13,17(18,19)20)15(24)21-11-14-9-12(2)23(3)22-14/h9,13H,4-8,10-11H2,1-3H3,(H,21,24)/t13-,16+/m1/s1.
What are the key properties of (2S,4R)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-propyl-2-(trifluoromethyl)oxepane-2-carboxamide?
(2S,4R)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-propyl-2-(trifluoromethyl)oxepane-2-carboxamide has a molecular weight of 361.41 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-propyl-2-(trifluoromethyl)oxepane-2-carboxamide is sourced from PubChem (CID 16725235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).