(3S)-3-methyl-4-[2-methyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepan-2-one

C15H21F3N4O2 — CID 164630035

IUPAC(3S)-3-methyl-4-[2-methyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepan-2-one
SMILESCc1cn(C(C)(C)C(=O)N2CCCNC(=O)[C@@H]2C)nc1C(F)(F)F
InChIInChI=1S/C15H21F3N4O2/c1-9-8-22(20-11(9)15(16,17)18)14(3,4)13(24)21-7-5-6-19-12(23)10(21)2/h8,10H,5-7H2,1-4H3,(H,19,23)/t10-/m0/s1
InChIKeyUVVOYDWYHIYLED-JTQLQIEISA-N
MW346.35 g/mol
LogP1.68
Rot. Bonds2

About (3S)-3-methyl-4-[2-methyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepan-2-one

(3S)-3-methyl-4-[2-methyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepan-2-one (PubChem CID 164630035) has the molecular formula C15H21F3N4O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is (3S)-3-methyl-4-[2-methyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-4-[2-methyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepan-2-one
PubChem CID164630035
Molecular FormulaC15H21F3N4O2
Molecular Weight346.35 g/mol
Exact Mass346.16
IUPAC Name(3S)-3-methyl-4-[2-methyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepan-2-one
SMILESCc1cn(C(C)(C)C(=O)N2CCCNC(=O)[C@@H]2C)nc1C(F)(F)F
InChIInChI=1S/C15H21F3N4O2/c1-9-8-22(20-11(9)15(16,17)18)14(3,4)13(24)21-7-5-6-19-12(23)10(21)2/h8,10H,5-7H2,1-4H3,(H,19,23)/t10-/m0/s1
InChIKeyUVVOYDWYHIYLED-JTQLQIEISA-N
XLogP1.68
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-[2-methyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepan-2-one?
The IUPAC name of (3S)-3-methyl-4-[2-methyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepan-2-one (CID 164630035) is (3S)-3-methyl-4-[2-methyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepan-2-one.
What is the SMILES notation for (3S)-3-methyl-4-[2-methyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepan-2-one?
The canonical SMILES for (3S)-3-methyl-4-[2-methyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepan-2-one is Cc1cn(C(C)(C)C(=O)N2CCCNC(=O)[C@@H]2C)nc1C(F)(F)F.
What is the InChIKey of (3S)-3-methyl-4-[2-methyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepan-2-one?
The InChIKey is UVVOYDWYHIYLED-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21F3N4O2/c1-9-8-22(20-11(9)15(16,17)18)14(3,4)13(24)21-7-5-6-19-12(23)10(21)2/h8,10H,5-7H2,1-4H3,(H,19,23)/t10-/m0/s1.
What are the key properties of (3S)-3-methyl-4-[2-methyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepan-2-one?
(3S)-3-methyl-4-[2-methyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepan-2-one has a molecular weight of 346.35 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-[2-methyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepan-2-one is sourced from PubChem (CID 164630035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).