4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide

C14H17F4N3O — CID 75514897

IUPAC4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
SMILESNC(=O)N1CCCN(Cc2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C14H17F4N3O/c15-11-3-2-10(12(8-11)14(16,17)18)9-20-4-1-5-21(7-6-20)13(19)22/h2-3,8H,1,4-7,9H2,(H2,19,22)
InChIKeyGOZKTCYXQBJKLT-UHFFFAOYSA-N
MW319.30 g/mol
LogP2.43
Rot. Bonds2

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

4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide (PubChem CID 75514897) has the molecular formula C14H17F4N3O and a molecular weight of 319.30 g/mol. Its IUPAC name is 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
PubChem CID75514897
Molecular FormulaC14H17F4N3O
Molecular Weight319.30 g/mol
Exact Mass319.13
IUPAC Name4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
SMILESNC(=O)N1CCCN(Cc2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C14H17F4N3O/c15-11-3-2-10(12(8-11)14(16,17)18)9-20-4-1-5-21(7-6-20)13(19)22/h2-3,8H,1,4-7,9H2,(H2,19,22)
InChIKeyGOZKTCYXQBJKLT-UHFFFAOYSA-N
XLogP2.43
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone
CID 84593093
3-amino-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 107321153
(3S,4S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidine-3-carboxamide
CID 128983034
1-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-2-one
CID 122138464
3-(2,3-dichlorophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-yn-1-one
CID 140811861
methyl (2S)-2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97151826
4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenol
CID 117219356
[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] carbamate
CID 174951749
4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide
CID 71967888
(3,5-difluorophenyl)-[4-[(2,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23792504
4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenol
CID 117219369
(2S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 129395291

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide (CID 75514897) is 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide is NC(=O)N1CCCN(Cc2ccc(F)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is GOZKTCYXQBJKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4N3O/c15-11-3-2-10(12(8-11)14(16,17)18)9-20-4-1-5-21(7-6-20)13(19)22/h2-3,8H,1,4-7,9H2,(H2,19,22).
What are the key properties of 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 319.30 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 75514897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).