4-[2-[benzyl(methyl)carbamoyl]-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide

C35H34F3N5O3 — CID 42673346

IUPAC4-[2-[benzyl(methyl)carbamoyl]-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N(C)Cc3ccccc3)CC2)c1
InChIInChI=1S/C35H34F3N5O3/c1-24-7-6-10-28(21-24)40-34(46)43-19-17-42(18-20-43)31-16-15-29(39-32(44)26-11-13-27(14-12-26)35(36,37)38)22-30(31)33(45)41(2)23-25-8-4-3-5-9-25/h3-16,21-22H,17-20,23H2,1-2H3,(H,39,44)(H,40,46)
InChIKeyDRKCCCHFPDWMCX-UHFFFAOYSA-N
MW629.68 g/mol
LogP6.89
Rot. Bonds7

About 4-[2-[benzyl(methyl)carbamoyl]-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide

4-[2-[benzyl(methyl)carbamoyl]-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide (PubChem CID 42673346) has the molecular formula C35H34F3N5O3 and a molecular weight of 629.68 g/mol. Its IUPAC name is 4-[2-[benzyl(methyl)carbamoyl]-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[benzyl(methyl)carbamoyl]-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide
PubChem CID42673346
Molecular FormulaC35H34F3N5O3
Molecular Weight629.68 g/mol
Exact Mass629.26
IUPAC Name4-[2-[benzyl(methyl)carbamoyl]-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N(C)Cc3ccccc3)CC2)c1
InChIInChI=1S/C35H34F3N5O3/c1-24-7-6-10-28(21-24)40-34(46)43-19-17-42(18-20-43)31-16-15-29(39-32(44)26-11-13-27(14-12-26)35(36,37)38)22-30(31)33(45)41(2)23-25-8-4-3-5-9-25/h3-16,21-22H,17-20,23H2,1-2H3,(H,39,44)(H,40,46)
InChIKeyDRKCCCHFPDWMCX-UHFFFAOYSA-N
XLogP6.89
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.68
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[2-[benzyl(methyl)carbamoyl]-4-[(4-methylbenzoyl)amino]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 83283626
5-benzamido-N-benzyl-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-methylbenzamide
CID 42673473
4-[2-[benzyl(methyl)carbamoyl]-4-(cyclopentanecarbonylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42673345
4-[2-[benzyl(methyl)carbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-N-tert-butylpiperazine-1-carboxamide
CID 42673301
N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42822176
5-benzamido-N-benzyl-N-methyl-2-[4-[(2R)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide
CID 98337892
N-[3-[benzyl(methyl)carbamoyl]-4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 98232532
4-[4-amino-2-[benzyl(methyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42671694
N-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42673232
3-N-benzyl-3-N-methyl-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109054531
4-[2-[benzyl(methyl)carbamoyl]-4-(furan-2-carbonylamino)phenyl]-N-cyclohexylpiperazine-1-carboxamide
CID 42673367
N-benzyl-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-N-methyl-5-(propanoylamino)benzamide
CID 42673175

Frequently Asked Questions

What is the IUPAC name of 4-[2-[benzyl(methyl)carbamoyl]-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-[benzyl(methyl)carbamoyl]-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide (CID 42673346) is 4-[2-[benzyl(methyl)carbamoyl]-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[benzyl(methyl)carbamoyl]-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-[benzyl(methyl)carbamoyl]-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide is Cc1cccc(NC(=O)N2CCN(c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N(C)Cc3ccccc3)CC2)c1.
What is the InChIKey of 4-[2-[benzyl(methyl)carbamoyl]-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The InChIKey is DRKCCCHFPDWMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N5O3/c1-24-7-6-10-28(21-24)40-34(46)43-19-17-42(18-20-43)31-16-15-29(39-32(44)26-11-13-27(14-12-26)35(36,37)38)22-30(31)33(45)41(2)23-25-8-4-3-5-9-25/h3-16,21-22H,17-20,23H2,1-2H3,(H,39,44)(H,40,46).
What are the key properties of 4-[2-[benzyl(methyl)carbamoyl]-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
4-[2-[benzyl(methyl)carbamoyl]-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide has a molecular weight of 629.68 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[benzyl(methyl)carbamoyl]-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42673346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).