4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide

C33H44FN5O2 — CID 42710311

IUPAC4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide
SMILESCCCCCCCCNC(=O)N(CCN1CCN(C(=O)Nc2cccc3ccccc23)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C33H44FN5O2/c1-2-3-4-5-6-9-19-35-32(40)39(26-27-15-17-29(34)18-16-27)25-22-37-20-23-38(24-21-37)33(41)36-31-14-10-12-28-11-7-8-13-30(28)31/h7-8,10-18H,2-6,9,19-26H2,1H3,(H,35,40)(H,36,41)
InChIKeyXKXHRSKDFHDMNC-UHFFFAOYSA-N
MW561.75 g/mol
LogP6.70
Rot. Bonds13

About 4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide

4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide (PubChem CID 42710311) has the molecular formula C33H44FN5O2 and a molecular weight of 561.75 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide
PubChem CID42710311
Molecular FormulaC33H44FN5O2
Molecular Weight561.75 g/mol
Exact Mass561.35
IUPAC Name4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide
SMILESCCCCCCCCNC(=O)N(CCN1CCN(C(=O)Nc2cccc3ccccc23)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C33H44FN5O2/c1-2-3-4-5-6-9-19-35-32(40)39(26-27-15-17-29(34)18-16-27)25-22-37-20-23-38(24-21-37)33(41)36-31-14-10-12-28-11-7-8-13-30(28)31/h7-8,10-18H,2-6,9,19-26H2,1H3,(H,35,40)(H,36,41)
InChIKeyXKXHRSKDFHDMNC-UHFFFAOYSA-N
XLogP6.70
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 56.70
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-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
CID 3371076
N-(3-chlorophenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
CID 42710309
1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3-octylurea
CID 42657771
1-[(4-fluorophenyl)methyl]-3-octyl-1-[2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethyl]urea
CID 42724750
N-(2,6-dimethylphenyl)-4-[2-[(4-fluorophenyl)methyl-pentanoylamino]ethyl]piperazine-1-carboxamide
CID 42711009
4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide
CID 42709985
1-[(4-fluorophenyl)methyl]-1-[2-(4-nonanoylpiperazin-1-yl)ethyl]-3-propan-2-ylurea
CID 42709552
N-(2-bromophenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide
CID 1061079
1-[2-(dimethylamino)ethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1-[(4-fluorophenyl)methyl]urea
CID 55912295
4-[2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]ethyl]-N-phenylpiperazine-1-carboxamide
CID 42709554
N-[(4-fluorophenyl)methyl]-N-[2-(4-heptanoylpiperazin-1-yl)ethyl]pentanamide
CID 42709634
4-[2-[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide
CID 42709601

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide (CID 42710311) is 4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide is CCCCCCCCNC(=O)N(CCN1CCN(C(=O)Nc2cccc3ccccc23)CC1)Cc1ccc(F)cc1.
What is the InChIKey of 4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide?
The InChIKey is XKXHRSKDFHDMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44FN5O2/c1-2-3-4-5-6-9-19-35-32(40)39(26-27-15-17-29(34)18-16-27)25-22-37-20-23-38(24-21-37)33(41)36-31-14-10-12-28-11-7-8-13-30(28)31/h7-8,10-18H,2-6,9,19-26H2,1H3,(H,35,40)(H,36,41).
What are the key properties of 4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide?
4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide has a molecular weight of 561.75 g/mol, XLogP of 6.70, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide is sourced from PubChem (CID 42710311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).