[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

C27H23Cl2F3N2O4S — CID 98407457

IUPAC[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)O[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C27H23Cl2F3N2O4S/c1-39-14-13-22(34-24(35)17-7-9-18(28)10-8-17)26(37)38-23(16-5-3-2-4-6-16)25(36)33-21-12-11-19(29)15-20(21)27(30,31)32/h2-12,15,22-23H,13-14H2,1H3,(H,33,36)(H,34,35)/t22-,23-/m1/s1
InChIKeyBFPCTHNHVVECDR-DHIUTWEWSA-N
MW599.46 g/mol
LogP6.79
Rot. Bonds10

About [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 98407457) has the molecular formula C27H23Cl2F3N2O4S and a molecular weight of 599.46 g/mol. Its IUPAC name is [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID98407457
Molecular FormulaC27H23Cl2F3N2O4S
Molecular Weight599.46 g/mol
Exact Mass598.07
IUPAC Name[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)O[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C27H23Cl2F3N2O4S/c1-39-14-13-22(34-24(35)17-7-9-18(28)10-8-17)26(37)38-23(16-5-3-2-4-6-16)25(36)33-21-12-11-19(29)15-20(21)27(30,31)32/h2-12,15,22-23H,13-14H2,1H3,(H,33,36)(H,34,35)/t22-,23-/m1/s1
InChIKeyBFPCTHNHVVECDR-DHIUTWEWSA-N
XLogP6.79
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.46
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2123657
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 4210643
[(1S)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 2358089
benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906609
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclohexanecarboxylate
CID 3625259
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939772
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-benzamido-2-phenylacetate
CID 55459883
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3994414
[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2358430
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3671251
N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 801878
(2-amino-2-oxoethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939780

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 98407457) is [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)O[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1.
What is the InChIKey of [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is BFPCTHNHVVECDR-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H23Cl2F3N2O4S/c1-39-14-13-22(34-24(35)17-7-9-18(28)10-8-17)26(37)38-23(16-5-3-2-4-6-16)25(36)33-21-12-11-19(29)15-20(21)27(30,31)32/h2-12,15,22-23H,13-14H2,1H3,(H,33,36)(H,34,35)/t22-,23-/m1/s1.
What are the key properties of [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 599.46 g/mol, XLogP of 6.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 98407457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).