4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid

C18H24F3N3O3 — CID 122021703

IUPAC4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H24F3N3O3/c19-18(20,21)15-6-4-14(5-7-15)13-23-9-2-10-24(12-11-23)17(27)22-8-1-3-16(25)26/h4-7H,1-3,8-13H2,(H,22,27)(H,25,26)
InChIKeyROELYZMAPYWKDM-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.79
Rot. Bonds6

About 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid

4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid (PubChem CID 122021703) has the molecular formula C18H24F3N3O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid
PubChem CID122021703
Molecular FormulaC18H24F3N3O3
Molecular Weight387.40 g/mol
Exact Mass387.18
IUPAC Name4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H24F3N3O3/c19-18(20,21)15-6-4-14(5-7-15)13-23-9-2-10-24(12-11-23)17(27)22-8-1-3-16(25)26/h4-7H,1-3,8-13H2,(H,22,27)(H,25,26)
InChIKeyROELYZMAPYWKDM-UHFFFAOYSA-N
XLogP2.79
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838199
3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid
CID 122019476
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
4-ethoxy-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78876375
2-(cyclopropylmethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 119838214
2-methyl-3-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119838215
N-[1-cyclopentyl-2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]acetamide
CID 78829362
4-pyrrolidin-1-ylsulfonyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 112843927
3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502677
3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
CID 78840367
N-isoquinolin-5-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 78871875
4-benzyl-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 52934491

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid (CID 122021703) is 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid?
The InChIKey is ROELYZMAPYWKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O3/c19-18(20,21)15-6-4-14(5-7-15)13-23-9-2-10-24(12-11-23)17(27)22-8-1-3-16(25)26/h4-7H,1-3,8-13H2,(H,22,27)(H,25,26).
What are the key properties of 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid?
4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid has a molecular weight of 387.40 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122021703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).