N-benzyl-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide

C28H35FN4O2 — CID 3991691

IUPACN-benzyl-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
SMILESCCNC(=O)N(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1)CC(C)C
InChIInChI=1S/C28H35FN4O2/c1-4-30-28(35)33(17-22(2)3)21-27(34)32(19-23-9-6-5-7-10-23)20-26-11-8-16-31(26)18-24-12-14-25(29)15-13-24/h5-16,22H,4,17-21H2,1-3H3,(H,30,35)
InChIKeyGSVWGMRJHSNCOC-UHFFFAOYSA-N
MW478.61 g/mol
LogP4.89
Rot. Bonds11

About N-benzyl-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide

N-benzyl-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide (PubChem CID 3991691) has the molecular formula C28H35FN4O2 and a molecular weight of 478.61 g/mol. Its IUPAC name is N-benzyl-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
PubChem CID3991691
Molecular FormulaC28H35FN4O2
Molecular Weight478.61 g/mol
Exact Mass478.27
IUPAC NameN-benzyl-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
SMILESCCNC(=O)N(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1)CC(C)C
InChIInChI=1S/C28H35FN4O2/c1-4-30-28(35)33(17-22(2)3)21-27(34)32(19-23-9-6-5-7-10-23)20-26-11-8-16-31(26)18-24-12-14-25(29)15-13-24/h5-16,22H,4,17-21H2,1-3H3,(H,30,35)
InChIKeyGSVWGMRJHSNCOC-UHFFFAOYSA-N
XLogP4.89
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[ethylcarbamoyl(2-methylpropyl)amino]acetamide
CID 3428711
N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-pentylbenzamide
CID 4555596
N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]butanamide
CID 3553412
N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(2-methylpropyl)benzamide
CID 4253983
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-propan-2-ylfuran-2-carboxamide
CID 4032346
1-benzyl-3-(2-ethoxyphenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3458327
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
CID 5233887
1-benzyl-3-ethyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 3651212
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)butanamide
CID 3937848
2-[acetyl(propan-2-yl)amino]-N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]acetamide
CID 3993556
N-[(1-benzylpyrrol-2-yl)methyl]-4-fluoro-N-propan-2-ylbenzamide
CID 3915866
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-bromo-N-(3-methoxypropyl)benzamide
CID 4269431

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide?
The IUPAC name of N-benzyl-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide (CID 3991691) is N-benzyl-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide?
The canonical SMILES for N-benzyl-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide is CCNC(=O)N(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1)CC(C)C.
What is the InChIKey of N-benzyl-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide?
The InChIKey is GSVWGMRJHSNCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O2/c1-4-30-28(35)33(17-22(2)3)21-27(34)32(19-23-9-6-5-7-10-23)20-26-11-8-16-31(26)18-24-12-14-25(29)15-13-24/h5-16,22H,4,17-21H2,1-3H3,(H,30,35).
What are the key properties of N-benzyl-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide?
N-benzyl-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide has a molecular weight of 478.61 g/mol, XLogP of 4.89, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide is sourced from PubChem (CID 3991691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).