(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide

C26H32ClFN2O2S — CID 100517182

IUPAC(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C26H32ClFN2O2S/c1-19(26(32)29-21-11-6-3-7-12-21)30(16-15-20-9-4-2-5-10-20)25(31)18-33-17-22-23(27)13-8-14-24(22)28/h2,4-5,8-10,13-14,19,21H,3,6-7,11-12,15-18H2,1H3,(H,29,32)/t19-/m1/s1
InChIKeyVKYVKSNDIQUQIS-LJQANCHMSA-N
MW491.07 g/mol
LogP5.62
Rot. Bonds10

About (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide

(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide (PubChem CID 100517182) has the molecular formula C26H32ClFN2O2S and a molecular weight of 491.07 g/mol. Its IUPAC name is (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
PubChem CID100517182
Molecular FormulaC26H32ClFN2O2S
Molecular Weight491.07 g/mol
Exact Mass490.19
IUPAC Name(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C26H32ClFN2O2S/c1-19(26(32)29-21-11-6-3-7-12-21)30(16-15-20-9-4-2-5-10-20)25(31)18-33-17-22-23(27)13-8-14-24(22)28/h2,4-5,8-10,13-14,19,21H,3,6-7,11-12,15-18H2,1H3,(H,29,32)/t19-/m1/s1
InChIKeyVKYVKSNDIQUQIS-LJQANCHMSA-N
XLogP5.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.07
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100601923
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198501
N-cyclohexyl-2-[[2-(2,6-dichlorophenyl)acetyl]-(2-phenylethyl)amino]propanamide
CID 132614260
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177579
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176594
N-cyclohexyl-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
CID 132613191
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132628528
(2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
CID 100516935
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133264365
2-[(2-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 132621266
2-[(3-bromophenyl)methyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252823
2-[[2-(2-chlorophenyl)acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide
CID 132984685

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide (CID 100517182) is (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide is C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl.
What is the InChIKey of (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
The InChIKey is VKYVKSNDIQUQIS-LJQANCHMSA-N. The full InChI is InChI=1S/C26H32ClFN2O2S/c1-19(26(32)29-21-11-6-3-7-12-21)30(16-15-20-9-4-2-5-10-20)25(31)18-33-17-22-23(27)13-8-14-24(22)28/h2,4-5,8-10,13-14,19,21H,3,6-7,11-12,15-18H2,1H3,(H,29,32)/t19-/m1/s1.
What are the key properties of (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide has a molecular weight of 491.07 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100517182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).