2-[4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carbonyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid

C46H37Cl2F6N3O5 — CID 91085031

IUPAC2-[4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carbonyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid
SMILESCc1cc(C(O)(C(C)c2ccc(-c3ccc(C(=O)OC(c4ccnc(C)c4)(C(C)c4ccc(-c5ccc(CC(=O)O)cc5)cc4Cl)C(F)(F)F)nc3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C46H37Cl2F6N3O5/c1-25-19-34(15-17-55-25)43(61,45(49,50)51)27(3)36-12-10-32(23-38(36)47)33-11-14-40(57-24-33)42(60)62-44(46(52,53)54,35-16-18-56-26(2)20-35)28(4)37-13-9-31(22-39(37)48)30-7-5-29(6-8-30)21-41(58)59/h5-20,22-24,27-28,61H,21H2,1-4H3,(H,58,59)
InChIKeyRNOOUPDAJRVNGK-UHFFFAOYSA-N
MW896.71 g/mol
LogP11.73
Rot. Bonds12

About 2-[4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carbonyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid

2-[4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carbonyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid (PubChem CID 91085031) has the molecular formula C46H37Cl2F6N3O5 and a molecular weight of 896.71 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carbonyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carbonyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid
PubChem CID91085031
Molecular FormulaC46H37Cl2F6N3O5
Molecular Weight896.71 g/mol
Exact Mass895.20
IUPAC Name2-[4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carbonyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid
SMILESCc1cc(C(O)(C(C)c2ccc(-c3ccc(C(=O)OC(c4ccnc(C)c4)(C(C)c4ccc(-c5ccc(CC(=O)O)cc5)cc4Cl)C(F)(F)F)nc3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C46H37Cl2F6N3O5/c1-25-19-34(15-17-55-25)43(61,45(49,50)51)27(3)36-12-10-32(23-38(36)47)33-11-14-40(57-24-33)42(60)62-44(46(52,53)54,35-16-18-56-26(2)20-35)28(4)37-13-9-31(22-39(37)48)30-7-5-29(6-8-30)21-41(58)59/h5-20,22-24,27-28,61H,21H2,1-4H3,(H,58,59)
InChIKeyRNOOUPDAJRVNGK-UHFFFAOYSA-N
XLogP11.73
TPSA122.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.71
LogP ≤ 511.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carbonyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-2-carboxylic acid
CID 164612627
3'-Chloro-4'-[2-(2-chloro-pyridin-4-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-biphenyl-4-carboxylic acid methyl ester
CID 46939952
3'-Chloro-4'-[2-(2-chloro-pyridin-4-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-biphenyl-3-carboxylic acid ethyl ester
CID 46940022
Methyl 4-[3-chloro-4-[3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate
CID 46940024
3'-Chloro-4'-{2-[2-(3-ethoxycarbonyl-phenyl)-pyridin-4-yl]-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl}-biphenyl-3-carboxylic acid ethyl ester
CID 46940107
4-[4-[3-[2-(4-Carboxyphenyl)pyridin-4-yl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenyl]benzoic acid
CID 46940108
3'-Chloro-4'-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(2-methyl-pyridin-4-yl)-propyl]-biphenyl-4-carboxylic acid
CID 46940111
3-[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methylpyridin-4-yl)butan-2-yl]phenyl]benzoic acid
CID 46940194
4-((E)-2-{3-Chloro-4-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(2-methyl-pyridin-4-yl)-propyl]-phenyl}-vinyl)-benzoic acid
CID 46940198
4-(2-{3-Chloro-4-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(2-methyl-pyridin-4-yl)-propyl]-phenyl}-ethyl)-benzoic acid
CID 46940199
5-[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methylpyridin-4-yl)butan-2-yl]phenyl]pyridine-2-carboxylic acid
CID 46940286
3-(2-Chloro-4,5-dimethylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-4,5-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-lambda5-phosphane
CID 54733146

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carbonyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carbonyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid (CID 91085031) is 2-[4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carbonyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carbonyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carbonyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid is Cc1cc(C(O)(C(C)c2ccc(-c3ccc(C(=O)OC(c4ccnc(C)c4)(C(C)c4ccc(-c5ccc(CC(=O)O)cc5)cc4Cl)C(F)(F)F)nc3)cc2Cl)C(F)(F)F)ccn1.
What is the InChIKey of 2-[4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carbonyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid?
The InChIKey is RNOOUPDAJRVNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37Cl2F6N3O5/c1-25-19-34(15-17-55-25)43(61,45(49,50)51)27(3)36-12-10-32(23-38(36)47)33-11-14-40(57-24-33)42(60)62-44(46(52,53)54,35-16-18-56-26(2)20-35)28(4)37-13-9-31(22-39(37)48)30-7-5-29(6-8-30)21-41(58)59/h5-20,22-24,27-28,61H,21H2,1-4H3,(H,58,59).
What are the key properties of 2-[4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carbonyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid?
2-[4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carbonyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid has a molecular weight of 896.71 g/mol, XLogP of 11.73, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carbonyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 91085031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).