2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C31H33Cl2FN2O2S — CID 133177579

IUPAC2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C31H33Cl2FN2O2S/c32-24-16-14-23(15-17-24)19-36(30(37)21-39-20-26-27(33)12-7-13-28(26)34)29(18-22-8-3-1-4-9-22)31(38)35-25-10-5-2-6-11-25/h1,3-4,7-9,12-17,25,29H,2,5-6,10-11,18-21H2,(H,35,38)
InChIKeyANNNJXZPSGTYAS-UHFFFAOYSA-N
MW587.59 g/mol
LogP7.45
Rot. Bonds11

About 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133177579) has the molecular formula C31H33Cl2FN2O2S and a molecular weight of 587.59 g/mol. Its IUPAC name is 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133177579
Molecular FormulaC31H33Cl2FN2O2S
Molecular Weight587.59 g/mol
Exact Mass586.16
IUPAC Name2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C31H33Cl2FN2O2S/c32-24-16-14-23(15-17-24)19-36(30(37)21-39-20-26-27(33)12-7-13-28(26)34)29(18-22-8-3-1-4-9-22)31(38)35-25-10-5-2-6-11-25/h1,3-4,7-9,12-17,25,29H,2,5-6,10-11,18-21H2,(H,35,38)
InChIKeyANNNJXZPSGTYAS-UHFFFAOYSA-N
XLogP7.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.59
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176594
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133264365
2-[(3-bromophenyl)methyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252823
(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100606135
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133250941
(2S)-2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100508335
(2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100508738
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133212586
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256579
(2S)-2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523973
(2S)-2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100605718
(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100507743

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133177579) is 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1c(F)cccc1Cl.
What is the InChIKey of 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is ANNNJXZPSGTYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2FN2O2S/c32-24-16-14-23(15-17-24)19-36(30(37)21-39-20-26-27(33)12-7-13-28(26)34)29(18-22-8-3-1-4-9-22)31(38)35-25-10-5-2-6-11-25/h1,3-4,7-9,12-17,25,29H,2,5-6,10-11,18-21H2,(H,35,38).
What are the key properties of 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 587.59 g/mol, XLogP of 7.45, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133177579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).