(2R)-2-[(3-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide

C20H22ClFN2O2S — CID 100618407

IUPAC(2R)-2-[(3-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C20H22ClFN2O2S/c1-14(20(26)23-2)24(11-16-4-3-5-17(21)10-16)19(25)13-27-12-15-6-8-18(22)9-7-15/h3-10,14H,11-13H2,1-2H3,(H,23,26)/t14-/m1/s1
InChIKeyFNKPMBCMHXWRLJ-CQSZACIVSA-N
MW408.93 g/mol
LogP3.88
Rot. Bonds8

About (2R)-2-[(3-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide

(2R)-2-[(3-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide (PubChem CID 100618407) has the molecular formula C20H22ClFN2O2S and a molecular weight of 408.93 g/mol. Its IUPAC name is (2R)-2-[(3-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
PubChem CID100618407
Molecular FormulaC20H22ClFN2O2S
Molecular Weight408.93 g/mol
Exact Mass408.11
IUPAC Name(2R)-2-[(3-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C20H22ClFN2O2S/c1-14(20(26)23-2)24(11-16-4-3-5-17(21)10-16)19(25)13-27-12-15-6-8-18(22)9-7-15/h3-10,14H,11-13H2,1-2H3,(H,23,26)/t14-/m1/s1
InChIKeyFNKPMBCMHXWRLJ-CQSZACIVSA-N
XLogP3.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132763140
(2S)-2-[(3-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100552797
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132662463
2-[(3-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132617400
(2R)-2-[(4-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100645788
(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100621752
2-[(4-fluorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 132658791
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132663337
2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133227344
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100703510
N-butyl-2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 133192107
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100634872

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide?
The IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide (CID 100618407) is (2R)-2-[(3-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[(3-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[(3-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide is CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(F)cc1.
What is the InChIKey of (2R)-2-[(3-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide?
The InChIKey is FNKPMBCMHXWRLJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22ClFN2O2S/c1-14(20(26)23-2)24(11-16-4-3-5-17(21)10-16)19(25)13-27-12-15-6-8-18(22)9-7-15/h3-10,14H,11-13H2,1-2H3,(H,23,26)/t14-/m1/s1.
What are the key properties of (2R)-2-[(3-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide?
(2R)-2-[(3-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide has a molecular weight of 408.93 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100618407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).