N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]benzamide

C36H37FN4O4 — CID 98198614

IUPACN-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]benzamide
SMILESCC[C@@H](C(=O)N1CCN(c2ccc(NC(=O)c3cccc(OC)c3)cc2C(=O)NCc2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C36H37FN4O4/c1-3-31(26-8-5-4-6-9-26)36(44)41-20-18-40(19-21-41)33-17-16-29(39-34(42)27-10-7-11-30(22-27)45-2)23-32(33)35(43)38-24-25-12-14-28(37)15-13-25/h4-17,22-23,31H,3,18-21,24H2,1-2H3,(H,38,43)(H,39,42)/t31-/m1/s1
InChIKeyRMNPFCSRZNRXPJ-WJOKGBTCSA-N
MW608.71 g/mol
LogP5.86
Rot. Bonds10

About N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]benzamide

N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]benzamide (PubChem CID 98198614) has the molecular formula C36H37FN4O4 and a molecular weight of 608.71 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]benzamide
PubChem CID98198614
Molecular FormulaC36H37FN4O4
Molecular Weight608.71 g/mol
Exact Mass608.28
IUPAC NameN-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]benzamide
SMILESCC[C@@H](C(=O)N1CCN(c2ccc(NC(=O)c3cccc(OC)c3)cc2C(=O)NCc2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C36H37FN4O4/c1-3-31(26-8-5-4-6-9-26)36(44)41-20-18-40(19-21-41)33-17-16-29(39-34(42)27-10-7-11-30(22-27)45-2)23-32(33)35(43)38-24-25-12-14-28(37)15-13-25/h4-17,22-23,31H,3,18-21,24H2,1-2H3,(H,38,43)(H,39,42)/t31-/m1/s1
InChIKeyRMNPFCSRZNRXPJ-WJOKGBTCSA-N
XLogP5.86
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.71
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide
CID 98198612
5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide
CID 98259516
5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide
CID 42678148
5-acetamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide
CID 93144669
N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide
CID 42678149
5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide
CID 98369641
N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678204
3-fluoro-N-[4-[4-(2-phenylbutanoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42671961
5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678182
2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methoxybenzoyl)amino]benzamide
CID 42678222
4-methoxy-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 98292724
N-tert-butyl-4-[4-[(3-fluorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide
CID 42678593

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]benzamide (CID 98198614) is N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]benzamide is CC[C@@H](C(=O)N1CCN(c2ccc(NC(=O)c3cccc(OC)c3)cc2C(=O)NCc2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]benzamide?
The InChIKey is RMNPFCSRZNRXPJ-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H37FN4O4/c1-3-31(26-8-5-4-6-9-26)36(44)41-20-18-40(19-21-41)33-17-16-29(39-34(42)27-10-7-11-30(22-27)45-2)23-32(33)35(43)38-24-25-12-14-28(37)15-13-25/h4-17,22-23,31H,3,18-21,24H2,1-2H3,(H,38,43)(H,39,42)/t31-/m1/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]benzamide?
N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]benzamide has a molecular weight of 608.71 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 98198614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).