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

C17H26F3N3O3 — CID 16725236

IUPACN-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropyl)-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESCc1cc(CNC(=O)C2(C(F)(F)F)CC(CCCO)CCCO2)nn1C
InChIInChI=1S/C17H26F3N3O3/c1-12-9-14(22-23(12)2)11-21-15(25)16(17(18,19)20)10-13(5-3-7-24)6-4-8-26-16/h9,13,24H,3-8,10-11H2,1-2H3,(H,21,25)
InChIKeyNMKGXEKUYCZOQN-UHFFFAOYSA-N
MW377.41 g/mol
LogP2.24
Rot. Bonds6

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

N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropyl)-2-(trifluoromethyl)oxepane-2-carboxamide (PubChem CID 16725236) has the molecular formula C17H26F3N3O3 and a molecular weight of 377.41 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropyl)-2-(trifluoromethyl)oxepane-2-carboxamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropyl)-2-(trifluoromethyl)oxepane-2-carboxamide
PubChem CID16725236
Molecular FormulaC17H26F3N3O3
Molecular Weight377.41 g/mol
Exact Mass377.19
IUPAC NameN-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropyl)-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESCc1cc(CNC(=O)C2(C(F)(F)F)CC(CCCO)CCCO2)nn1C
InChIInChI=1S/C17H26F3N3O3/c1-12-9-14(22-23(12)2)11-21-15(25)16(17(18,19)20)10-13(5-3-7-24)6-4-8-26-16/h9,13,24H,3-8,10-11H2,1-2H3,(H,21,25)
InChIKeyNMKGXEKUYCZOQN-UHFFFAOYSA-N
XLogP2.24
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropyl)-2-(trifluoromethyl)oxepane-2-carboxamide?
The IUPAC name of N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropyl)-2-(trifluoromethyl)oxepane-2-carboxamide (CID 16725236) is N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropyl)-2-(trifluoromethyl)oxepane-2-carboxamide.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropyl)-2-(trifluoromethyl)oxepane-2-carboxamide?
The canonical SMILES for N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropyl)-2-(trifluoromethyl)oxepane-2-carboxamide is Cc1cc(CNC(=O)C2(C(F)(F)F)CC(CCCO)CCCO2)nn1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropyl)-2-(trifluoromethyl)oxepane-2-carboxamide?
The InChIKey is NMKGXEKUYCZOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O3/c1-12-9-14(22-23(12)2)11-21-15(25)16(17(18,19)20)10-13(5-3-7-24)6-4-8-26-16/h9,13,24H,3-8,10-11H2,1-2H3,(H,21,25).
What are the key properties of N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropyl)-2-(trifluoromethyl)oxepane-2-carboxamide?
N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropyl)-2-(trifluoromethyl)oxepane-2-carboxamide has a molecular weight of 377.41 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropyl)-2-(trifluoromethyl)oxepane-2-carboxamide is sourced from PubChem (CID 16725236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).