2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide

C24H31FN2O2S — CID 132669046

IUPAC2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(C)c1
InChIInChI=1S/C24H31FN2O2S/c1-4-13-26-24(29)22(5-2)27(15-19-9-11-21(25)12-10-19)23(28)17-30-16-20-8-6-7-18(3)14-20/h6-12,14,22H,4-5,13,15-17H2,1-3H3,(H,26,29)
InChIKeyHNFNLIFVHJVGKE-UHFFFAOYSA-N
MW430.59 g/mol
LogP4.70
Rot. Bonds11

About 2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide

2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide (PubChem CID 132669046) has the molecular formula C24H31FN2O2S and a molecular weight of 430.59 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
PubChem CID132669046
Molecular FormulaC24H31FN2O2S
Molecular Weight430.59 g/mol
Exact Mass430.21
IUPAC Name2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(C)c1
InChIInChI=1S/C24H31FN2O2S/c1-4-13-26-24(29)22(5-2)27(15-19-9-11-21(25)12-10-19)23(28)17-30-16-20-8-6-7-18(3)14-20/h6-12,14,22H,4-5,13,15-17H2,1-3H3,(H,26,29)
InChIKeyHNFNLIFVHJVGKE-UHFFFAOYSA-N
XLogP4.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132715282
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132715257
2-[(4-fluorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 132669048
(2R)-2-[[2-(4-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100556680
(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100550414
(2R)-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100611475
(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100575984
(2R)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100536730
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
CID 132671062
2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132614635
(2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-propylbutanamide
CID 100536693
(2R)-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100517297

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide (CID 132669046) is 2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(C)c1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide?
The InChIKey is HNFNLIFVHJVGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O2S/c1-4-13-26-24(29)22(5-2)27(15-19-9-11-21(25)12-10-19)23(28)17-30-16-20-8-6-7-18(3)14-20/h6-12,14,22H,4-5,13,15-17H2,1-3H3,(H,26,29).
What are the key properties of 2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide?
2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide has a molecular weight of 430.59 g/mol, XLogP of 4.70, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132669046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).