N-(3-chlorophenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide

C29H41ClFN5O2 — CID 42710309

IUPACN-(3-chlorophenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
SMILESCCCCCCCCNC(=O)N(CCN1CCN(C(=O)Nc2cccc(Cl)c2)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C29H41ClFN5O2/c1-2-3-4-5-6-7-15-32-28(37)36(23-24-11-13-26(31)14-12-24)21-18-34-16-19-35(20-17-34)29(38)33-27-10-8-9-25(30)22-27/h8-14,22H,2-7,15-21,23H2,1H3,(H,32,37)(H,33,38)
InChIKeyWZJREZTWTLYIOG-UHFFFAOYSA-N
MW546.13 g/mol
LogP6.20
Rot. Bonds13

About N-(3-chlorophenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide

N-(3-chlorophenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide (PubChem CID 42710309) has the molecular formula C29H41ClFN5O2 and a molecular weight of 546.13 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
PubChem CID42710309
Molecular FormulaC29H41ClFN5O2
Molecular Weight546.13 g/mol
Exact Mass545.29
IUPAC NameN-(3-chlorophenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
SMILESCCCCCCCCNC(=O)N(CCN1CCN(C(=O)Nc2cccc(Cl)c2)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C29H41ClFN5O2/c1-2-3-4-5-6-7-15-32-28(37)36(23-24-11-13-26(31)14-12-24)21-18-34-16-19-35(20-17-34)29(38)33-27-10-8-9-25(30)22-27/h8-14,22H,2-7,15-21,23H2,1H3,(H,32,37)(H,33,38)
InChIKeyWZJREZTWTLYIOG-UHFFFAOYSA-N
XLogP6.20
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.13
LogP ≤ 56.20
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-(4-chlorophenyl)-4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide
CID 42709979
4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 42710311
4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 1061123
4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide
CID 42709985
4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 42710305
N-(3-chlorophenyl)-4-pentylpiperazine-1-carboxamide
CID 17184978
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
4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 42710306
N-(3-bromophenyl)-4-[2-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide
CID 42709975
4-[2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]ethyl]-N-phenylpiperazine-1-carboxamide
CID 42709554

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide (CID 42710309) is N-(3-chlorophenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide is CCCCCCCCNC(=O)N(CCN1CCN(C(=O)Nc2cccc(Cl)c2)CC1)Cc1ccc(F)cc1.
What is the InChIKey of N-(3-chlorophenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide?
The InChIKey is WZJREZTWTLYIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41ClFN5O2/c1-2-3-4-5-6-7-15-32-28(37)36(23-24-11-13-26(31)14-12-24)21-18-34-16-19-35(20-17-34)29(38)33-27-10-8-9-25(30)22-27/h8-14,22H,2-7,15-21,23H2,1H3,(H,32,37)(H,33,38).
What are the key properties of N-(3-chlorophenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide?
N-(3-chlorophenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide has a molecular weight of 546.13 g/mol, XLogP of 6.20, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 42710309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).