N-benzyl-2-[2-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C28H32F3N3O2S — CID 4573458

IUPACN-benzyl-2-[2-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCCC(C)CN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H32F3N3O2S/c1-4-20(2)16-34(27(36)32-24-12-8-11-23(15-24)28(29,30)31)19-26(35)33(17-22-9-6-5-7-10-22)18-25-14-13-21(3)37-25/h5-15,20H,4,16-19H2,1-3H3,(H,32,36)
InChIKeyYHVUHZRERLAZET-UHFFFAOYSA-N
MW531.64 g/mol
LogP7.18
Rot. Bonds10

About N-benzyl-2-[2-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[2-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4573458) has the molecular formula C28H32F3N3O2S and a molecular weight of 531.64 g/mol. Its IUPAC name is N-benzyl-2-[2-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[2-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
PubChem CID4573458
Molecular FormulaC28H32F3N3O2S
Molecular Weight531.64 g/mol
Exact Mass531.22
IUPAC NameN-benzyl-2-[2-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCCC(C)CN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H32F3N3O2S/c1-4-20(2)16-34(27(36)32-24-12-8-11-23(15-24)28(29,30)31)19-26(35)33(17-22-9-6-5-7-10-22)18-25-14-13-21(3)37-25/h5-15,20H,4,16-19H2,1-3H3,(H,32,36)
InChIKeyYHVUHZRERLAZET-UHFFFAOYSA-N
XLogP7.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3659655
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide
CID 7337704
N-[(4-fluorophenyl)methyl]-2-[2-methylbutyl-[(2-methylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3603864
N-benzyl-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3972091
N-benzyl-2-[butyl-[(3-chlorophenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4301120
N-benzyl-2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 1060106
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-[(2R)-2-methylbutyl]benzamide
CID 92948401
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]heptanamide
CID 92955375
N-benzyl-2-[cyclohexyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 5041495
N-benzyl-2-[butan-2-yl-[(4-methoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3649783
2-[acetyl(butan-2-yl)amino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3668488
cis-(1S,2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylcyclopropane-1-carboxamide
CID 93113864

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[2-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 4573458) is N-benzyl-2-[2-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[2-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[2-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is CCC(C)CN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-benzyl-2-[2-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is YHVUHZRERLAZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O2S/c1-4-20(2)16-34(27(36)32-24-12-8-11-23(15-24)28(29,30)31)19-26(35)33(17-22-9-6-5-7-10-22)18-25-14-13-21(3)37-25/h5-15,20H,4,16-19H2,1-3H3,(H,32,36).
What are the key properties of N-benzyl-2-[2-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[2-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 531.64 g/mol, XLogP of 7.18, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4573458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).