(2S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

C14H15F4N3O2 — CID 97444034

IUPAC(2S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
SMILESC[C@H]1CNC(=O)CCN1C(=O)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C14H15F4N3O2/c1-8-7-19-12(22)4-5-21(8)13(23)20-11-6-9(14(16,17)18)2-3-10(11)15/h2-3,6,8H,4-5,7H2,1H3,(H,19,22)(H,20,23)/t8-/m0/s1
InChIKeyLZEXRLIQSVBCOP-QMMMGPOBSA-N
MW333.29 g/mol
LogP2.59
Rot. Bonds1

About (2S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

(2S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide (PubChem CID 97444034) has the molecular formula C14H15F4N3O2 and a molecular weight of 333.29 g/mol. Its IUPAC name is (2S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
PubChem CID97444034
Molecular FormulaC14H15F4N3O2
Molecular Weight333.29 g/mol
Exact Mass333.11
IUPAC Name(2S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
SMILESC[C@H]1CNC(=O)CCN1C(=O)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C14H15F4N3O2/c1-8-7-19-12(22)4-5-21(8)13(23)20-11-6-9(14(16,17)18)2-3-10(11)15/h2-3,6,8H,4-5,7H2,1H3,(H,19,22)(H,20,23)/t8-/m0/s1
InChIKeyLZEXRLIQSVBCOP-QMMMGPOBSA-N
XLogP2.59
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 72886751
N-[3-[(2-methoxyacetyl)amino]-2-methylphenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 72891428
(2S)-N-(8-chloroquinolin-5-yl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 125164718
(2R)-N-(8-chloroquinolin-5-yl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 125164719
(2S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-1,4-diazepane-1-carboxamide
CID 97435617
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea
CID 74233216
(2R)-N-[4-(2-methoxyethylcarbamoyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 97443503
(2R)-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
CID 82755862
N-[2-fluoro-5-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 2224325
(2R)-N-(2-fluorophenyl)-2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 93006787
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 45215907
2-methyl-5-oxo-N-[4-(2-pyridin-2-ylethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 118772558

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of (2S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide (CID 97444034) is (2S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for (2S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for (2S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide is C[C@H]1CNC(=O)CCN1C(=O)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of (2S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is LZEXRLIQSVBCOP-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H15F4N3O2/c1-8-7-19-12(22)4-5-21(8)13(23)20-11-6-9(14(16,17)18)2-3-10(11)15/h2-3,6,8H,4-5,7H2,1H3,(H,19,22)(H,20,23)/t8-/m0/s1.
What are the key properties of (2S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide?
(2S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 333.29 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 97444034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).