(2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid

C28H19Cl3F3NO4 — CID 10282110

IUPAC(2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H19Cl3F3NO4/c29-18-7-9-20(23(31)14-18)26(36)35(24(27(37)38)12-16-4-2-1-3-5-16)15-19-8-11-25(39-19)21-13-17(28(32,33)34)6-10-22(21)30/h1-11,13-14,24H,12,15H2,(H,37,38)/t24-/m0/s1
InChIKeyVKWXJXAZSZMCNG-DEOSSOPVSA-N
MW596.82 g/mol
LogP8.26
Rot. Bonds8

About (2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid

(2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid (PubChem CID 10282110) has the molecular formula C28H19Cl3F3NO4 and a molecular weight of 596.82 g/mol. Its IUPAC name is (2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
PubChem CID10282110
Molecular FormulaC28H19Cl3F3NO4
Molecular Weight596.82 g/mol
Exact Mass595.03
IUPAC Name(2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H19Cl3F3NO4/c29-18-7-9-20(23(31)14-18)26(36)35(24(27(37)38)12-16-4-2-1-3-5-16)15-19-8-11-25(39-19)21-13-17(28(32,33)34)6-10-22(21)30/h1-11,13-14,24H,12,15H2,(H,37,38)/t24-/m0/s1
InChIKeyVKWXJXAZSZMCNG-DEOSSOPVSA-N
XLogP8.26
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.82
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid (CID 10282110) is (2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The InChIKey is VKWXJXAZSZMCNG-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H19Cl3F3NO4/c29-18-7-9-20(23(31)14-18)26(36)35(24(27(37)38)12-16-4-2-1-3-5-16)15-19-8-11-25(39-19)21-13-17(28(32,33)34)6-10-22(21)30/h1-11,13-14,24H,12,15H2,(H,37,38)/t24-/m0/s1.
What are the key properties of (2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
(2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid has a molecular weight of 596.82 g/mol, XLogP of 8.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10282110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).