2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]cyclobutyl]acetic acid

C23H22Cl2F3NO3 — CID 52920416

IUPAC2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]cyclobutyl]acetic acid
SMILESC[C@H]([C@H](C(=O)Nc1cc(C2(CC(=O)O)CCC2)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C23H22Cl2F3NO3/c1-13(23(26,27)28)20(14-3-6-16(24)7-4-14)21(32)29-18-11-15(5-8-17(18)25)22(9-2-10-22)12-19(30)31/h3-8,11,13,20H,2,9-10,12H2,1H3,(H,29,32)(H,30,31)/t13-,20+/m1/s1
InChIKeyTWVAMZFEPBIPSA-XCLFUZPHSA-N
MW488.33 g/mol
LogP6.81
Rot. Bonds7

About 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]cyclobutyl]acetic acid

2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]cyclobutyl]acetic acid (PubChem CID 52920416) has the molecular formula C23H22Cl2F3NO3 and a molecular weight of 488.33 g/mol. Its IUPAC name is 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]cyclobutyl]acetic acid
PubChem CID52920416
Molecular FormulaC23H22Cl2F3NO3
Molecular Weight488.33 g/mol
Exact Mass487.09
IUPAC Name2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]cyclobutyl]acetic acid
SMILESC[C@H]([C@H](C(=O)Nc1cc(C2(CC(=O)O)CCC2)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C23H22Cl2F3NO3/c1-13(23(26,27)28)20(14-3-6-16(24)7-4-14)21(32)29-18-11-15(5-8-17(18)25)22(9-2-10-22)12-19(30)31/h3-8,11,13,20H,2,9-10,12H2,1H3,(H,29,32)(H,30,31)/t13-,20+/m1/s1
InChIKeyTWVAMZFEPBIPSA-XCLFUZPHSA-N
XLogP6.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.33
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]cyclobutyl]acetic acid (CID 52920416) is 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]cyclobutyl]acetic acid is C[C@H]([C@H](C(=O)Nc1cc(C2(CC(=O)O)CCC2)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]cyclobutyl]acetic acid?
The InChIKey is TWVAMZFEPBIPSA-XCLFUZPHSA-N. The full InChI is InChI=1S/C23H22Cl2F3NO3/c1-13(23(26,27)28)20(14-3-6-16(24)7-4-14)21(32)29-18-11-15(5-8-17(18)25)22(9-2-10-22)12-19(30)31/h3-8,11,13,20H,2,9-10,12H2,1H3,(H,29,32)(H,30,31)/t13-,20+/m1/s1.
What are the key properties of 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]cyclobutyl]acetic acid?
2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]cyclobutyl]acetic acid has a molecular weight of 488.33 g/mol, XLogP of 6.81, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]cyclobutyl]acetic acid is sourced from PubChem (CID 52920416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).