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

C30H35ClFN5O2 — CID 1061123

IUPAC4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2CCN(CCN(Cc3ccc(F)cc3)C(=O)Nc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C30H35ClFN5O2/c1-22(2)24-8-12-27(13-9-24)33-29(38)36-17-14-35(15-18-36)16-19-37(21-23-6-10-26(32)11-7-23)30(39)34-28-5-3-4-25(31)20-28/h3-13,20,22H,14-19,21H2,1-2H3,(H,33,38)(H,34,39)
InChIKeySAISLECFOHFIAD-UHFFFAOYSA-N
MW552.09 g/mol
LogP6.49
Rot. Bonds8

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

4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide (PubChem CID 1061123) has the molecular formula C30H35ClFN5O2 and a molecular weight of 552.09 g/mol. Its IUPAC name is 4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
PubChem CID1061123
Molecular FormulaC30H35ClFN5O2
Molecular Weight552.09 g/mol
Exact Mass551.25
IUPAC Name4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2CCN(CCN(Cc3ccc(F)cc3)C(=O)Nc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C30H35ClFN5O2/c1-22(2)24-8-12-27(13-9-24)33-29(38)36-17-14-35(15-18-36)16-19-37(21-23-6-10-26(32)11-7-23)30(39)34-28-5-3-4-25(31)20-28/h3-13,20,22H,14-19,21H2,1-2H3,(H,33,38)(H,34,39)
InChIKeySAISLECFOHFIAD-UHFFFAOYSA-N
XLogP6.49
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.09
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide 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

N-(4-chlorophenyl)-4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide
CID 42709979
4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide
CID 42709985
N-(3-chlorophenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
CID 42710309
4-[2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]ethyl]-N-phenylpiperazine-1-carboxamide
CID 42709554
4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 42710305
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
N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
CID 3371076
1-[(3-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(4-propan-2-ylphenyl)urea
CID 17042756
N-(3-chlorophenyl)-4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carboxamide
CID 23794104
N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]ethyl]piperazine-1-carboxamide
CID 42709871
4-[2-[(4-fluorophenyl)methyl-(3,5,5-trimethylhexanoyl)amino]ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42709612

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide (CID 1061123) is 4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide is CC(C)c1ccc(NC(=O)N2CCN(CCN(Cc3ccc(F)cc3)C(=O)Nc3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The InChIKey is SAISLECFOHFIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN5O2/c1-22(2)24-8-12-27(13-9-24)33-29(38)36-17-14-35(15-18-36)16-19-37(21-23-6-10-26(32)11-7-23)30(39)34-28-5-3-4-25(31)20-28/h3-13,20,22H,14-19,21H2,1-2H3,(H,33,38)(H,34,39).
What are the key properties of 4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide has a molecular weight of 552.09 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 1061123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).