(2R)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C22H25Cl2FN2O2S — CID 100684192

IUPAC(2R)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl
InChIInChI=1S/C22H25Cl2FN2O2S/c1-14(2)26-22(29)15(3)27(11-16-7-9-17(25)10-8-16)21(28)13-30-12-18-19(23)5-4-6-20(18)24/h4-10,14-15H,11-13H2,1-3H3,(H,26,29)/t15-/m1/s1
InChIKeyAOMKJQFSXPZFCO-OAHLLOKOSA-N
MW471.43 g/mol
LogP5.31
Rot. Bonds9

About (2R)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100684192) has the molecular formula C22H25Cl2FN2O2S and a molecular weight of 471.43 g/mol. Its IUPAC name is (2R)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID100684192
Molecular FormulaC22H25Cl2FN2O2S
Molecular Weight471.43 g/mol
Exact Mass470.10
IUPAC Name(2R)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl
InChIInChI=1S/C22H25Cl2FN2O2S/c1-14(2)26-22(29)15(3)27(11-16-7-9-17(25)10-8-16)21(28)13-30-12-18-19(23)5-4-6-20(18)24/h4-10,14-15H,11-13H2,1-3H3,(H,26,29)/t15-/m1/s1
InChIKeyAOMKJQFSXPZFCO-OAHLLOKOSA-N
XLogP5.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.43
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide with MolForge

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Related Compounds

2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132677627
2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132677478
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100703510
(2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100683880
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 100515140
(2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100512876
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100710833
2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 132683391
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133201487
2-[(4-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
CID 132943838
(2R)-2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100646016
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132663337

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100684192) is (2R)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl.
What is the InChIKey of (2R)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is AOMKJQFSXPZFCO-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25Cl2FN2O2S/c1-14(2)26-22(29)15(3)27(11-16-7-9-17(25)10-8-16)21(28)13-30-12-18-19(23)5-4-6-20(18)24/h4-10,14-15H,11-13H2,1-3H3,(H,26,29)/t15-/m1/s1.
What are the key properties of (2R)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 471.43 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100684192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).