3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoic acid

C23H24Cl2F3NO3 — CID 66562012

IUPAC3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)c1ccc(Cl)c(NC(=O)[C@H](c2ccc(Cl)cc2)[C@@H](C)C(F)(F)F)c1
InChIInChI=1S/C23H24Cl2F3NO3/c1-12(2)17(11-20(30)31)15-6-9-18(25)19(10-15)29-22(32)21(13(3)23(26,27)28)14-4-7-16(24)8-5-14/h4-10,12-13,17,21H,11H2,1-3H3,(H,29,32)(H,30,31)/t13-,17?,21+/m1/s1
InChIKeyIYIIYLRYFLBIJB-KVCBOLPTSA-N
MW490.35 g/mol
LogP7.13
Rot. Bonds8

About 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoic acid

3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoic acid (PubChem CID 66562012) has the molecular formula C23H24Cl2F3NO3 and a molecular weight of 490.35 g/mol. Its IUPAC name is 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoic acid
PubChem CID66562012
Molecular FormulaC23H24Cl2F3NO3
Molecular Weight490.35 g/mol
Exact Mass489.11
IUPAC Name3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)c1ccc(Cl)c(NC(=O)[C@H](c2ccc(Cl)cc2)[C@@H](C)C(F)(F)F)c1
InChIInChI=1S/C23H24Cl2F3NO3/c1-12(2)17(11-20(30)31)15-6-9-18(25)19(10-15)29-22(32)21(13(3)23(26,27)28)14-4-7-16(24)8-5-14/h4-10,12-13,17,21H,11H2,1-3H3,(H,29,32)(H,30,31)/t13-,17?,21+/m1/s1
InChIKeyIYIIYLRYFLBIJB-KVCBOLPTSA-N
XLogP7.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.35
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoic acid?
The IUPAC name of 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoic acid (CID 66562012) is 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoic acid is CC(C)C(CC(=O)O)c1ccc(Cl)c(NC(=O)[C@H](c2ccc(Cl)cc2)[C@@H](C)C(F)(F)F)c1.
What is the InChIKey of 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoic acid?
The InChIKey is IYIIYLRYFLBIJB-KVCBOLPTSA-N. The full InChI is InChI=1S/C23H24Cl2F3NO3/c1-12(2)17(11-20(30)31)15-6-9-18(25)19(10-15)29-22(32)21(13(3)23(26,27)28)14-4-7-16(24)8-5-14/h4-10,12-13,17,21H,11H2,1-3H3,(H,29,32)(H,30,31)/t13-,17?,21+/m1/s1.
What are the key properties of 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoic acid?
3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoic acid has a molecular weight of 490.35 g/mol, XLogP of 7.13, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 66562012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).