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

C26H25Cl2FN2O2S — CID 100692187

IUPAC(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C26H25Cl2FN2O2S/c1-30-26(33)24(14-18-8-3-2-4-9-18)31(15-19-10-5-6-11-21(19)27)25(32)17-34-16-20-22(28)12-7-13-23(20)29/h2-13,24H,14-17H2,1H3,(H,30,33)/t24-/m1/s1
InChIKeyCAEMQAVLHKIYKO-XMMPIXPASA-N
MW519.47 g/mol
LogP5.75
Rot. Bonds10

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

(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100692187) has the molecular formula C26H25Cl2FN2O2S and a molecular weight of 519.47 g/mol. Its IUPAC name is (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID100692187
Molecular FormulaC26H25Cl2FN2O2S
Molecular Weight519.47 g/mol
Exact Mass518.10
IUPAC Name(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C26H25Cl2FN2O2S/c1-30-26(33)24(14-18-8-3-2-4-9-18)31(15-19-10-5-6-11-21(19)27)25(32)17-34-16-20-22(28)12-7-13-23(20)29/h2-13,24H,14-17H2,1H3,(H,30,33)/t24-/m1/s1
InChIKeyCAEMQAVLHKIYKO-XMMPIXPASA-N
XLogP5.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132617392
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132619722
N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133231767
(2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100642901
(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100742494
2-[(2-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132624608
2-[(2-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132615163
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256579
(2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100512876
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133250941
2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132632033
(2R)-2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100708191

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 100692187) is (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1c(F)cccc1Cl.
What is the InChIKey of (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is CAEMQAVLHKIYKO-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25Cl2FN2O2S/c1-30-26(33)24(14-18-8-3-2-4-9-18)31(15-19-10-5-6-11-21(19)27)25(32)17-34-16-20-22(28)12-7-13-23(20)29/h2-13,24H,14-17H2,1H3,(H,30,33)/t24-/m1/s1.
What are the key properties of (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 519.47 g/mol, XLogP of 5.75, 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-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100692187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).