4-[[3-chloro-4-[(2R,3R)-3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid

C46H36Cl3F6N3O7 — CID 91039667

IUPAC4-[[3-chloro-4-[(2R,3R)-3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid
SMILESCc1cnc([C@](OC(=O)c2ccc(COc3ccc(C(C)C(O)(c4ccnc(Cl)c4)C(F)(F)F)c(Cl)c3)cc2)([C@H](C)c2ccc(OCc3ccc(C(=O)O)cc3)cc2Cl)C(F)(F)F)cn1
InChIInChI=1S/C46H36Cl3F6N3O7/c1-25-21-58-39(22-57-25)44(46(53,54)55,27(3)36-15-13-34(20-38(36)48)63-23-28-4-8-30(9-5-28)41(59)60)65-42(61)31-10-6-29(7-11-31)24-64-33-12-14-35(37(47)19-33)26(2)43(62,45(50,51)52)32-16-17-56-40(49)18-32/h4-22,26-27,62H,23-24H2,1-3H3,(H,59,60)/t26?,27-,43?,44-/m1/s1
InChIKeyXWZJBWKYTBGWRA-KTDJHMHLSA-N
MW963.15 g/mol
LogP11.97
Rot. Bonds15

About 4-[[3-chloro-4-[(2R,3R)-3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid

4-[[3-chloro-4-[(2R,3R)-3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid (PubChem CID 91039667) has the molecular formula C46H36Cl3F6N3O7 and a molecular weight of 963.15 g/mol. Its IUPAC name is 4-[[3-chloro-4-[(2R,3R)-3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-chloro-4-[(2R,3R)-3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid
PubChem CID91039667
Molecular FormulaC46H36Cl3F6N3O7
Molecular Weight963.15 g/mol
Exact Mass961.15
IUPAC Name4-[[3-chloro-4-[(2R,3R)-3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid
SMILESCc1cnc([C@](OC(=O)c2ccc(COc3ccc(C(C)C(O)(c4ccnc(Cl)c4)C(F)(F)F)c(Cl)c3)cc2)([C@H](C)c2ccc(OCc3ccc(C(=O)O)cc3)cc2Cl)C(F)(F)F)cn1
InChIInChI=1S/C46H36Cl3F6N3O7/c1-25-21-58-39(22-57-25)44(46(53,54)55,27(3)36-15-13-34(20-38(36)48)63-23-28-4-8-30(9-5-28)41(59)60)65-42(61)31-10-6-29(7-11-31)24-64-33-12-14-35(37(47)19-33)26(2)43(62,45(50,51)52)32-16-17-56-40(49)18-32/h4-22,26-27,62H,23-24H2,1-3H3,(H,59,60)/t26?,27-,43?,44-/m1/s1
InChIKeyXWZJBWKYTBGWRA-KTDJHMHLSA-N
XLogP11.97
TPSA140.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.15
LogP ≤ 511.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[[3-chloro-4-[(2R,3R)-3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[3-Chloro-4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16046872
5-[2-Chloro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16048355
4-[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methylpyridin-4-yl)butan-2-yl]phenoxy]benzoic acid
CID 46940109
3-[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methylpyridin-4-yl)butan-2-yl]phenoxy]benzoic acid
CID 46940110
5-[3-Chloro-4-[3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid
CID 46940467
4-{3-Chloro-4-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(5-methyl-pyrazin-2-yl)-propyl]-phenoxymethyl}-benzoic acid ethyl ester
CID 46940553
3-{3-Chloro-4-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(5-methyl-pyrazin-2-yl)-propyl]-phenoxymethyl}-benzoic acid methyl ester
CID 46940636
3-[[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid
CID 46940637
ethyl 4-[[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate
CID 46940638
ethyl 4-[[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate
CID 46940639
4-(2-{3-Chloro-4-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(5-methyl-pyrazin-2-yl)-propyl]-phenoxy}-ethoxy)-benzoic acid methyl ester
CID 46940640
4-{3-Chloro-4-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(2-methyl-pyridin-4-yl)-propyl]-phenoxymethyl}-benzoic acid ethyl ester
CID 46940643

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-[(2R,3R)-3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[3-chloro-4-[(2R,3R)-3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid (CID 91039667) is 4-[[3-chloro-4-[(2R,3R)-3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-chloro-4-[(2R,3R)-3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[3-chloro-4-[(2R,3R)-3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid is Cc1cnc([C@](OC(=O)c2ccc(COc3ccc(C(C)C(O)(c4ccnc(Cl)c4)C(F)(F)F)c(Cl)c3)cc2)([C@H](C)c2ccc(OCc3ccc(C(=O)O)cc3)cc2Cl)C(F)(F)F)cn1.
What is the InChIKey of 4-[[3-chloro-4-[(2R,3R)-3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid?
The InChIKey is XWZJBWKYTBGWRA-KTDJHMHLSA-N. The full InChI is InChI=1S/C46H36Cl3F6N3O7/c1-25-21-58-39(22-57-25)44(46(53,54)55,27(3)36-15-13-34(20-38(36)48)63-23-28-4-8-30(9-5-28)41(59)60)65-42(61)31-10-6-29(7-11-31)24-64-33-12-14-35(37(47)19-33)26(2)43(62,45(50,51)52)32-16-17-56-40(49)18-32/h4-22,26-27,62H,23-24H2,1-3H3,(H,59,60)/t26?,27-,43?,44-/m1/s1.
What are the key properties of 4-[[3-chloro-4-[(2R,3R)-3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid?
4-[[3-chloro-4-[(2R,3R)-3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid has a molecular weight of 963.15 g/mol, XLogP of 11.97, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-4-[(2R,3R)-3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 91039667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).