3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide

C14H16F3N3O2 — CID 119064997

IUPAC3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
SMILESO=C1CN(C(=O)NCc2ccc(C(F)(F)F)cc2)CCCN1
InChIInChI=1S/C14H16F3N3O2/c15-14(16,17)11-4-2-10(3-5-11)8-19-13(22)20-7-1-6-18-12(21)9-20/h2-5H,1,6-9H2,(H,18,21)(H,19,22)
InChIKeyANRDKUYGEPOHPP-UHFFFAOYSA-N
MW315.29 g/mol
LogP1.74
Rot. Bonds2

About 3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide

3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide (PubChem CID 119064997) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.29 g/mol. Its IUPAC name is 3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
PubChem CID119064997
Molecular FormulaC14H16F3N3O2
Molecular Weight315.29 g/mol
Exact Mass315.12
IUPAC Name3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
SMILESO=C1CN(C(=O)NCc2ccc(C(F)(F)F)cc2)CCCN1
InChIInChI=1S/C14H16F3N3O2/c15-14(16,17)11-4-2-10(3-5-11)8-19-13(22)20-7-1-6-18-12(21)9-20/h2-5H,1,6-9H2,(H,18,21)(H,19,22)
InChIKeyANRDKUYGEPOHPP-UHFFFAOYSA-N
XLogP1.74
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide
CID 122558265
N-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide
CID 125443942
2-piperazin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 62880126
5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 65363801
N-(pyridin-4-ylmethyl)azepane-1-carboxamide
CID 110706356
(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide
CID 52530117
N-ethyl-3-oxopiperazine-1-carboxamide
CID 53017572
4-[(3R)-3-[4-(trifluoromethyl)phenyl]butanoyl]piperazin-2-one
CID 94677270
2-fluoro-4-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 107796336
3-oxo-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 60765025
1-[[4-(1,1-difluoroethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122015342
(3aR,6aS)-2-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 52934029

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide (CID 119064997) is 3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide is O=C1CN(C(=O)NCc2ccc(C(F)(F)F)cc2)CCCN1.
What is the InChIKey of 3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is ANRDKUYGEPOHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c15-14(16,17)11-4-2-10(3-5-11)8-19-13(22)20-7-1-6-18-12(21)9-20/h2-5H,1,6-9H2,(H,18,21)(H,19,22).
What are the key properties of 3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 315.29 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 119064997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).