N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-phenylbenzamide

C31H28FN3O3 — CID 3252705

IUPACN-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-phenylbenzamide
SMILESCc1ccc(NC(=O)CNC(=O)CN(Cc2ccc(F)cc2)C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C31H28FN3O3/c1-22-7-17-28(18-8-22)34-29(36)19-33-30(37)21-35(20-23-9-15-27(32)16-10-23)31(38)26-13-11-25(12-14-26)24-5-3-2-4-6-24/h2-18H,19-21H2,1H3,(H,33,37)(H,34,36)
InChIKeyIOSKJGNMCKNSQW-UHFFFAOYSA-N
MW509.58 g/mol
LogP5.20
Rot. Bonds9

About N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-phenylbenzamide

N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-phenylbenzamide (PubChem CID 3252705) has the molecular formula C31H28FN3O3 and a molecular weight of 509.58 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-phenylbenzamide
PubChem CID3252705
Molecular FormulaC31H28FN3O3
Molecular Weight509.58 g/mol
Exact Mass509.21
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-phenylbenzamide
SMILESCc1ccc(NC(=O)CNC(=O)CN(Cc2ccc(F)cc2)C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C31H28FN3O3/c1-22-7-17-28(18-8-22)34-29(36)19-33-30(37)21-35(20-23-9-15-27(32)16-10-23)31(38)26-13-11-25(12-14-26)24-5-3-2-4-6-24/h2-18H,19-21H2,1H3,(H,33,37)(H,34,36)
InChIKeyIOSKJGNMCKNSQW-UHFFFAOYSA-N
XLogP5.20
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 5192936
N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]naphthalene-1-carboxamide
CID 5184382
N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 3904974
N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3451600
4-bromo-N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 4044086
N-[(4-fluorophenyl)methyl]-2-methoxy-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 3498631
N-[2-[(2-anilino-2-oxoethyl)amino]-2-oxoethyl]-4-phenyl-N-propylbenzamide
CID 3927275
2-[[4-[[2-(4-fluorophenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid
CID 89285151
3-fluoro-N-[(4-fluorophenyl)methyl]-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 3887370
2-ethyl-N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 4133888
N-butyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 3597840
2-(4-fluorophenyl)-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)acetamide
CID 3714711

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-phenylbenzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-phenylbenzamide (CID 3252705) is N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-phenylbenzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-phenylbenzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-phenylbenzamide is Cc1ccc(NC(=O)CNC(=O)CN(Cc2ccc(F)cc2)C(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-phenylbenzamide?
The InChIKey is IOSKJGNMCKNSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O3/c1-22-7-17-28(18-8-22)34-29(36)19-33-30(37)21-35(20-23-9-15-27(32)16-10-23)31(38)26-13-11-25(12-14-26)24-5-3-2-4-6-24/h2-18H,19-21H2,1H3,(H,33,37)(H,34,36).
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-phenylbenzamide?
N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-phenylbenzamide has a molecular weight of 509.58 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-phenylbenzamide is sourced from PubChem (CID 3252705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).