N-[(4-fluorophenyl)methyl]-2-[2-methylbutyl-[(2-methylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C28H34FN3O2S — CID 3603864

IUPACN-[(4-fluorophenyl)methyl]-2-[2-methylbutyl-[(2-methylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCCC(C)CN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1)C(=O)Nc1ccccc1C
InChIInChI=1S/C28H34FN3O2S/c1-5-20(2)16-32(28(34)30-26-9-7-6-8-21(26)3)19-27(33)31(18-25-15-10-22(4)35-25)17-23-11-13-24(29)14-12-23/h6-15,20H,5,16-19H2,1-4H3,(H,30,34)
InChIKeyLZOKVGFJUYLQQI-UHFFFAOYSA-N
MW495.66 g/mol
LogP6.61
Rot. Bonds10

About N-[(4-fluorophenyl)methyl]-2-[2-methylbutyl-[(2-methylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

N-[(4-fluorophenyl)methyl]-2-[2-methylbutyl-[(2-methylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3603864) has the molecular formula C28H34FN3O2S and a molecular weight of 495.66 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[2-methylbutyl-[(2-methylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[2-methylbutyl-[(2-methylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
PubChem CID3603864
Molecular FormulaC28H34FN3O2S
Molecular Weight495.66 g/mol
Exact Mass495.24
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[2-methylbutyl-[(2-methylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCCC(C)CN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1)C(=O)Nc1ccccc1C
InChIInChI=1S/C28H34FN3O2S/c1-5-20(2)16-32(28(34)30-26-9-7-6-8-21(26)3)19-27(33)31(18-25-15-10-22(4)35-25)17-23-11-13-24(29)14-12-23/h6-15,20H,5,16-19H2,1-4H3,(H,30,34)
InChIKeyLZOKVGFJUYLQQI-UHFFFAOYSA-N
XLogP6.61
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3944333
N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide
CID 7231353
4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]benzamide
CID 92925168
N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylbutyl)cyclopentanecarboxamide
CID 4017042
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide
CID 7337704
N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4592676
2-[benzenesulfonyl-[(2S)-2-methylbutyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 92942267
N-benzyl-2-[2-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4573458
N-[(2S)-butan-2-yl]-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 92965312
N-benzyl-2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 1060108
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]heptanamide
CID 92955375
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-[(2R)-2-methylbutyl]benzamide
CID 92948401

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[2-methylbutyl-[(2-methylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[2-methylbutyl-[(2-methylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 3603864) is N-[(4-fluorophenyl)methyl]-2-[2-methylbutyl-[(2-methylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[2-methylbutyl-[(2-methylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[2-methylbutyl-[(2-methylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is CCC(C)CN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1)C(=O)Nc1ccccc1C.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[2-methylbutyl-[(2-methylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is LZOKVGFJUYLQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O2S/c1-5-20(2)16-32(28(34)30-26-9-7-6-8-21(26)3)19-27(33)31(18-25-15-10-22(4)35-25)17-23-11-13-24(29)14-12-23/h6-15,20H,5,16-19H2,1-4H3,(H,30,34).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[2-methylbutyl-[(2-methylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[2-methylbutyl-[(2-methylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 495.66 g/mol, XLogP of 6.61, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[2-methylbutyl-[(2-methylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3603864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).