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

C18H28F3N3O2 — CID 16725199

IUPAC(2S,4S)-4-butyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESCCCC[C@H]1CCCO[C@@](C(=O)NCc2cc(C)n(C)n2)(C(F)(F)F)C1
InChIInChI=1S/C18H28F3N3O2/c1-4-5-7-14-8-6-9-26-17(11-14,18(19,20)21)16(25)22-12-15-10-13(2)24(3)23-15/h10,14H,4-9,11-12H2,1-3H3,(H,22,25)/t14-,17-/m0/s1
InChIKeySLRRTWWOAKXBTM-YOEHRIQHSA-N
MW375.44 g/mol
LogP3.65
Rot. Bonds6

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

(2S,4S)-4-butyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide (PubChem CID 16725199) has the molecular formula C18H28F3N3O2 and a molecular weight of 375.44 g/mol. Its IUPAC name is (2S,4S)-4-butyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-butyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide
PubChem CID16725199
Molecular FormulaC18H28F3N3O2
Molecular Weight375.44 g/mol
Exact Mass375.21
IUPAC Name(2S,4S)-4-butyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESCCCC[C@H]1CCCO[C@@](C(=O)NCc2cc(C)n(C)n2)(C(F)(F)F)C1
InChIInChI=1S/C18H28F3N3O2/c1-4-5-7-14-8-6-9-26-17(11-14,18(19,20)21)16(25)22-12-15-10-13(2)24(3)23-15/h10,14H,4-9,11-12H2,1-3H3,(H,22,25)/t14-,17-/m0/s1
InChIKeySLRRTWWOAKXBTM-YOEHRIQHSA-N
XLogP3.65
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-butyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide?
The IUPAC name of (2S,4S)-4-butyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide (CID 16725199) is (2S,4S)-4-butyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-butyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide?
The canonical SMILES for (2S,4S)-4-butyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide is CCCC[C@H]1CCCO[C@@](C(=O)NCc2cc(C)n(C)n2)(C(F)(F)F)C1.
What is the InChIKey of (2S,4S)-4-butyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide?
The InChIKey is SLRRTWWOAKXBTM-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H28F3N3O2/c1-4-5-7-14-8-6-9-26-17(11-14,18(19,20)21)16(25)22-12-15-10-13(2)24(3)23-15/h10,14H,4-9,11-12H2,1-3H3,(H,22,25)/t14-,17-/m0/s1.
What are the key properties of (2S,4S)-4-butyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide?
(2S,4S)-4-butyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide has a molecular weight of 375.44 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-butyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide is sourced from PubChem (CID 16725199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).