4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C34H31F4N5O3 — CID 42675539

IUPAC4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(CN(Cc1ccccc1)C(=O)c1cccc(F)c1)Nc1ccc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C34H31F4N5O3/c35-27-10-4-8-25(20-27)32(45)43(22-24-6-2-1-3-7-24)23-31(44)39-28-12-14-30(15-13-28)41-16-18-42(19-17-41)33(46)40-29-11-5-9-26(21-29)34(36,37)38/h1-15,20-21H,16-19,22-23H2,(H,39,44)(H,40,46)
InChIKeyGMHCUELIRCOSRL-UHFFFAOYSA-N
MW633.65 g/mol
LogP6.48
Rot. Bonds8

About 4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 42675539) has the molecular formula C34H31F4N5O3 and a molecular weight of 633.65 g/mol. Its IUPAC name is 4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID42675539
Molecular FormulaC34H31F4N5O3
Molecular Weight633.65 g/mol
Exact Mass633.24
IUPAC Name4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(CN(Cc1ccccc1)C(=O)c1cccc(F)c1)Nc1ccc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C34H31F4N5O3/c35-27-10-4-8-25(20-27)32(45)43(22-24-6-2-1-3-7-24)23-31(44)39-28-12-14-30(15-13-28)41-16-18-42(19-17-41)33(46)40-29-11-5-9-26(21-29)34(36,37)38/h1-15,20-21H,16-19,22-23H2,(H,39,44)(H,40,46)
InChIKeyGMHCUELIRCOSRL-UHFFFAOYSA-N
XLogP6.48
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.65
LogP ≤ 56.48
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

N-benzyl-3-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide
CID 42676482
4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide
CID 42676689
4-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42676515
4-[4-[[2-[benzyl-(4-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42675064
N-benzyl-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclobutanecarboxamide
CID 42676473
4-[4-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677218
4-[4-[[2-[2-methoxyethyl(3-methylbutanoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42675522
4-(4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4129039
4-(4-acetylphenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2210407
N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]cyclopentanecarboxamide
CID 42676526
4-[4-[[2-[benzyl(cyclopropanecarbonyl)amino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42676628
2-[benzyl(methyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2315099

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 42675539) is 4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(CN(Cc1ccccc1)C(=O)c1cccc(F)c1)Nc1ccc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is GMHCUELIRCOSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F4N5O3/c35-27-10-4-8-25(20-27)32(45)43(22-24-6-2-1-3-7-24)23-31(44)39-28-12-14-30(15-13-28)41-16-18-42(19-17-41)33(46)40-29-11-5-9-26(21-29)34(36,37)38/h1-15,20-21H,16-19,22-23H2,(H,39,44)(H,40,46).
What are the key properties of 4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 633.65 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 42675539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).