2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C29H30ClFN2O2S — CID 133248516

IUPAC2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C29H30ClFN2O2S/c30-23-14-16-25(17-15-23)36-20-28(34)33(19-22-10-4-7-13-26(22)31)27(18-21-8-2-1-3-9-21)29(35)32-24-11-5-6-12-24/h1-4,7-10,13-17,24,27H,5-6,11-12,18-20H2,(H,32,35)
InChIKeyJXQQNGRRSKLFCN-UHFFFAOYSA-N
MW525.09 g/mol
LogP6.27
Rot. Bonds10

About 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133248516) has the molecular formula C29H30ClFN2O2S and a molecular weight of 525.09 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133248516
Molecular FormulaC29H30ClFN2O2S
Molecular Weight525.09 g/mol
Exact Mass524.17
IUPAC Name2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C29H30ClFN2O2S/c30-23-14-16-25(17-15-23)36-20-28(34)33(19-22-10-4-7-13-26(22)31)27(18-21-8-2-1-3-9-21)29(35)32-24-11-5-6-12-24/h1-4,7-10,13-17,24,27H,5-6,11-12,18-20H2,(H,32,35)
InChIKeyJXQQNGRRSKLFCN-UHFFFAOYSA-N
XLogP6.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.09
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
CID 100508994
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 100509013
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 100606487
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177562
(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100613294
4-(4-chlorophenyl)sulfanyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 133252435
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253472
(2R)-2-[(4-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523724
(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504259
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132617393
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133264008
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100513274

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133248516) is 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is JXQQNGRRSKLFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN2O2S/c30-23-14-16-25(17-15-23)36-20-28(34)33(19-22-10-4-7-13-26(22)31)27(18-21-8-2-1-3-9-21)29(35)32-24-11-5-6-12-24/h1-4,7-10,13-17,24,27H,5-6,11-12,18-20H2,(H,32,35).
What are the key properties of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 525.09 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133248516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).