N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide

C31H31FN2O2S — CID 3464282

IUPACN-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide
SMILESCc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C(=O)c1ccc(-c2ccccc2)cc1)C(C)C
InChIInChI=1S/C31H31FN2O2S/c1-22(2)34(31(36)27-13-11-26(12-14-27)25-7-5-4-6-8-25)21-30(35)33(20-29-23(3)17-18-37-29)19-24-9-15-28(32)16-10-24/h4-18,22H,19-21H2,1-3H3
InChIKeyYVCKJVWDNGUPNG-UHFFFAOYSA-N
MW514.67 g/mol
LogP6.94
Rot. Bonds9

About N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide

N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide (PubChem CID 3464282) has the molecular formula C31H31FN2O2S and a molecular weight of 514.67 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide
PubChem CID3464282
Molecular FormulaC31H31FN2O2S
Molecular Weight514.67 g/mol
Exact Mass514.21
IUPAC NameN-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide
SMILESCc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C(=O)c1ccc(-c2ccccc2)cc1)C(C)C
InChIInChI=1S/C31H31FN2O2S/c1-22(2)34(31(36)27-13-11-26(12-14-27)25-7-5-4-6-8-25)21-30(35)33(20-29-23(3)17-18-37-29)19-24-9-15-28(32)16-10-24/h4-18,22H,19-21H2,1-3H3
InChIKeyYVCKJVWDNGUPNG-UHFFFAOYSA-N
XLogP6.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide
CID 1028726
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 3629924
2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031135
2-[(2,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031140
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-propan-2-ylacetamide
CID 1028536
2-[butan-2-yl-(2-phenoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4188014
2-[butan-2-yl(ethylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4517689
N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]butanamide
CID 4116167
2-[butan-2-yl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3313838
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide
CID 42665024
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-(2-methylpropyl)benzamide
CID 4106870
ethyl 4-[[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate
CID 3291588

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide (CID 3464282) is N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide is Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C(=O)c1ccc(-c2ccccc2)cc1)C(C)C.
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide?
The InChIKey is YVCKJVWDNGUPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2O2S/c1-22(2)34(31(36)27-13-11-26(12-14-27)25-7-5-4-6-8-25)21-30(35)33(20-29-23(3)17-18-37-29)19-24-9-15-28(32)16-10-24/h4-18,22H,19-21H2,1-3H3.
What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide?
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide has a molecular weight of 514.67 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 3464282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).