4-(azepane-1-carbonyl)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxamide

C23H33FN4O3 — CID 86875056

IUPAC4-(azepane-1-carbonyl)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxamide
SMILESO=C(Cc1cccc(F)c1)NCCNC(=O)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C23H33FN4O3/c24-20-7-5-6-18(16-20)17-21(29)25-10-11-26-23(31)28-14-8-19(9-15-28)22(30)27-12-3-1-2-4-13-27/h5-7,16,19H,1-4,8-15,17H2,(H,25,29)(H,26,31)
InChIKeyUAFZZPZNEGTYBR-UHFFFAOYSA-N
MW432.54 g/mol
LogP2.31
Rot. Bonds6

About 4-(azepane-1-carbonyl)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxamide

4-(azepane-1-carbonyl)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxamide (PubChem CID 86875056) has the molecular formula C23H33FN4O3 and a molecular weight of 432.54 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxamide
PubChem CID86875056
Molecular FormulaC23H33FN4O3
Molecular Weight432.54 g/mol
Exact Mass432.25
IUPAC Name4-(azepane-1-carbonyl)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxamide
SMILESO=C(Cc1cccc(F)c1)NCCNC(=O)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C23H33FN4O3/c24-20-7-5-6-18(16-20)17-21(29)25-10-11-26-23(31)28-14-8-19(9-15-28)22(30)27-12-3-1-2-4-13-27/h5-7,16,19H,1-4,8-15,17H2,(H,25,29)(H,26,31)
InChIKeyUAFZZPZNEGTYBR-UHFFFAOYSA-N
XLogP2.31
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cycloheptylamino)ethyl]-2-(3-fluorophenyl)acetamide;hydrochloride
CID 119261120
(1S,5R)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 95932918
(1S,5S)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 98203376
1-N-[(3-fluorophenyl)methyl]piperidine-1,4-dicarboxamide
CID 47027642
(2R)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 95250771
(2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 95250770
4-[1-[2-(3-fluorophenyl)acetyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde
CID 113003789
N-(2,5-difluorophenyl)-4-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxamide
CID 91903624
cis-(1S,2R)-N-[2-(3-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 95298659
N-[2-(3-fluorophenyl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110882655
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044
4-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid
CID 122021549

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxamide?
The IUPAC name of 4-(azepane-1-carbonyl)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxamide (CID 86875056) is 4-(azepane-1-carbonyl)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(azepane-1-carbonyl)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(azepane-1-carbonyl)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxamide is O=C(Cc1cccc(F)c1)NCCNC(=O)N1CCC(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of 4-(azepane-1-carbonyl)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxamide?
The InChIKey is UAFZZPZNEGTYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O3/c24-20-7-5-6-18(16-20)17-21(29)25-10-11-26-23(31)28-14-8-19(9-15-28)22(30)27-12-3-1-2-4-13-27/h5-7,16,19H,1-4,8-15,17H2,(H,25,29)(H,26,31).
What are the key properties of 4-(azepane-1-carbonyl)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxamide?
4-(azepane-1-carbonyl)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxamide has a molecular weight of 432.54 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 86875056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).