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

C22H34F3N3O2 — CID 16725221

IUPAC(2S,4R)-4-(2-cyclohexylethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESCc1cc(CNC(=O)[C@]2(C(F)(F)F)C[C@H](CCC3CCCCC3)CCCO2)nn1C
InChIInChI=1S/C22H34F3N3O2/c1-16-13-19(27-28(16)2)15-26-20(29)21(22(23,24)25)14-18(9-6-12-30-21)11-10-17-7-4-3-5-8-17/h13,17-18H,3-12,14-15H2,1-2H3,(H,26,29)/t18-,21-/m0/s1
InChIKeyBQCSLGWVSYQPKQ-RXVVDRJESA-N
MW429.53 g/mol
LogP4.82
Rot. Bonds6

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

(2S,4R)-4-(2-cyclohexylethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide (PubChem CID 16725221) has the molecular formula C22H34F3N3O2 and a molecular weight of 429.53 g/mol. Its IUPAC name is (2S,4R)-4-(2-cyclohexylethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(2-cyclohexylethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide
PubChem CID16725221
Molecular FormulaC22H34F3N3O2
Molecular Weight429.53 g/mol
Exact Mass429.26
IUPAC Name(2S,4R)-4-(2-cyclohexylethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESCc1cc(CNC(=O)[C@]2(C(F)(F)F)C[C@H](CCC3CCCCC3)CCCO2)nn1C
InChIInChI=1S/C22H34F3N3O2/c1-16-13-19(27-28(16)2)15-26-20(29)21(22(23,24)25)14-18(9-6-12-30-21)11-10-17-7-4-3-5-8-17/h13,17-18H,3-12,14-15H2,1-2H3,(H,26,29)/t18-,21-/m0/s1
InChIKeyBQCSLGWVSYQPKQ-RXVVDRJESA-N
XLogP4.82
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-cyclohexylethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide?
The IUPAC name of (2S,4R)-4-(2-cyclohexylethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide (CID 16725221) is (2S,4R)-4-(2-cyclohexylethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(2-cyclohexylethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(2-cyclohexylethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide is Cc1cc(CNC(=O)[C@]2(C(F)(F)F)C[C@H](CCC3CCCCC3)CCCO2)nn1C.
What is the InChIKey of (2S,4R)-4-(2-cyclohexylethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide?
The InChIKey is BQCSLGWVSYQPKQ-RXVVDRJESA-N. The full InChI is InChI=1S/C22H34F3N3O2/c1-16-13-19(27-28(16)2)15-26-20(29)21(22(23,24)25)14-18(9-6-12-30-21)11-10-17-7-4-3-5-8-17/h13,17-18H,3-12,14-15H2,1-2H3,(H,26,29)/t18-,21-/m0/s1.
What are the key properties of (2S,4R)-4-(2-cyclohexylethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide?
(2S,4R)-4-(2-cyclohexylethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide has a molecular weight of 429.53 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-cyclohexylethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)oxepane-2-carboxamide is sourced from PubChem (CID 16725221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).