4-[4-[3-[4-[2-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-4-methoxycarbonylphenyl]-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid

C46H35ClF6N2O8 — CID 87149615

IUPAC4-[4-[3-[4-[2-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-4-methoxycarbonylphenyl]-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
SMILESCOC(=O)c1ccc(-c2ccc(C(C)C(O)(c3ccnc(-c4ccc(C(=O)O)cc4)c3)C(F)(F)F)c(Cl)c2)c(C(C)C(O)(c2ccnc(-c3ccc(C(=O)O)cc3)c2)C(F)(F)F)c1
InChIInChI=1S/C46H35ClF6N2O8/c1-24(43(61,45(48,49)50)32-16-18-54-38(22-32)26-4-8-28(9-5-26)40(56)57)34-14-12-30(21-37(34)47)35-15-13-31(42(60)63-3)20-36(35)25(2)44(62,46(51,52)53)33-17-19-55-39(23-33)27-6-10-29(11-7-27)41(58)59/h4-25,61-62H,1-3H3,(H,56,57)(H,58,59)
InChIKeyOABAPNVYJHHGAO-UHFFFAOYSA-N
MW893.23 g/mol
LogP10.42
Rot. Bonds12

About 4-[4-[3-[4-[2-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-4-methoxycarbonylphenyl]-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid

4-[4-[3-[4-[2-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-4-methoxycarbonylphenyl]-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid (PubChem CID 87149615) has the molecular formula C46H35ClF6N2O8 and a molecular weight of 893.23 g/mol. Its IUPAC name is 4-[4-[3-[4-[2-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-4-methoxycarbonylphenyl]-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-[4-[2-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-4-methoxycarbonylphenyl]-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
PubChem CID87149615
Molecular FormulaC46H35ClF6N2O8
Molecular Weight893.23 g/mol
Exact Mass892.20
IUPAC Name4-[4-[3-[4-[2-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-4-methoxycarbonylphenyl]-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
SMILESCOC(=O)c1ccc(-c2ccc(C(C)C(O)(c3ccnc(-c4ccc(C(=O)O)cc4)c3)C(F)(F)F)c(Cl)c2)c(C(C)C(O)(c2ccnc(-c3ccc(C(=O)O)cc3)c2)C(F)(F)F)c1
InChIInChI=1S/C46H35ClF6N2O8/c1-24(43(61,45(48,49)50)32-16-18-54-38(22-32)26-4-8-28(9-5-26)40(56)57)34-14-12-30(21-37(34)47)35-15-13-31(42(60)63-3)20-36(35)25(2)44(62,46(51,52)53)33-17-19-55-39(23-33)27-6-10-29(11-7-27)41(58)59/h4-25,61-62H,1-3H3,(H,56,57)(H,58,59)
InChIKeyOABAPNVYJHHGAO-UHFFFAOYSA-N
XLogP10.42
TPSA167.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.23
LogP ≤ 510.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[4-[3-[4-[2-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-4-methoxycarbonylphenyl]-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-[2-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-4-methoxycarbonylphenyl]-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[4-[3-[4-[2-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-4-methoxycarbonylphenyl]-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid (CID 87149615) is 4-[4-[3-[4-[2-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-4-methoxycarbonylphenyl]-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[4-[3-[4-[2-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-4-methoxycarbonylphenyl]-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[4-[3-[4-[2-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-4-methoxycarbonylphenyl]-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid is COC(=O)c1ccc(-c2ccc(C(C)C(O)(c3ccnc(-c4ccc(C(=O)O)cc4)c3)C(F)(F)F)c(Cl)c2)c(C(C)C(O)(c2ccnc(-c3ccc(C(=O)O)cc3)c2)C(F)(F)F)c1.
What is the InChIKey of 4-[4-[3-[4-[2-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-4-methoxycarbonylphenyl]-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
The InChIKey is OABAPNVYJHHGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35ClF6N2O8/c1-24(43(61,45(48,49)50)32-16-18-54-38(22-32)26-4-8-28(9-5-26)40(56)57)34-14-12-30(21-37(34)47)35-15-13-31(42(60)63-3)20-36(35)25(2)44(62,46(51,52)53)33-17-19-55-39(23-33)27-6-10-29(11-7-27)41(58)59/h4-25,61-62H,1-3H3,(H,56,57)(H,58,59).
What are the key properties of 4-[4-[3-[4-[2-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-4-methoxycarbonylphenyl]-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
4-[4-[3-[4-[2-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-4-methoxycarbonylphenyl]-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid has a molecular weight of 893.23 g/mol, XLogP of 10.42, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-[2-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-4-methoxycarbonylphenyl]-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 87149615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).