N-cyclohexyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide

C25H29Cl2FN2O2S — CID 132620768

IUPACN-cyclohexyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H29Cl2FN2O2S/c1-17(25(32)29-22-5-3-2-4-6-22)30(14-18-7-11-21(28)12-8-18)24(31)16-33-15-19-9-10-20(26)13-23(19)27/h7-13,17,22H,2-6,14-16H2,1H3,(H,29,32)
InChIKeyOVHJLMXBQONJDA-UHFFFAOYSA-N
MW511.49 g/mol
LogP6.23
Rot. Bonds9

About N-cyclohexyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide

N-cyclohexyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (PubChem CID 132620768) has the molecular formula C25H29Cl2FN2O2S and a molecular weight of 511.49 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
PubChem CID132620768
Molecular FormulaC25H29Cl2FN2O2S
Molecular Weight511.49 g/mol
Exact Mass510.13
IUPAC NameN-cyclohexyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H29Cl2FN2O2S/c1-17(25(32)29-22-5-3-2-4-6-22)30(14-18-7-11-21(28)12-8-18)24(31)16-33-15-19-9-10-20(26)13-23(19)27/h7-13,17,22H,2-6,14-16H2,1H3,(H,29,32)
InChIKeyOVHJLMXBQONJDA-UHFFFAOYSA-N
XLogP6.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.49
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100552797
2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132616284
(2R)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100565043
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132612351
2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 132614429
2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132610793
2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132615881
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132615846
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100696706
N-cyclopentyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132622574
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133251184
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132617889

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of N-cyclohexyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (CID 132620768) is N-cyclohexyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is CC(C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-cyclohexyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The InChIKey is OVHJLMXBQONJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2FN2O2S/c1-17(25(32)29-22-5-3-2-4-6-22)30(14-18-7-11-21(28)12-8-18)24(31)16-33-15-19-9-10-20(26)13-23(19)27/h7-13,17,22H,2-6,14-16H2,1H3,(H,29,32).
What are the key properties of N-cyclohexyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
N-cyclohexyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide has a molecular weight of 511.49 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 132620768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).