4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid

C34H26F9NO5 — CID 16730181

IUPAC4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(-c2ccc(C(=O)O)cc2C)ccc1OC
InChIInChI=1S/C34H26F9NO5/c1-18-10-21(30(45)46)4-7-26(18)20-5-9-29(48-2)28(14-20)27-8-6-23(32(35,36)37)13-22(27)17-44(31(47)49-3)16-19-11-24(33(38,39)40)15-25(12-19)34(41,42)43/h4-15H,16-17H2,1-3H3,(H,45,46)
InChIKeyKWTBILXFWNVYNQ-UHFFFAOYSA-N
MW699.57 g/mol
LogP9.86
Rot. Bonds8

About 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid

4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 16730181) has the molecular formula C34H26F9NO5 and a molecular weight of 699.57 g/mol. Its IUPAC name is 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID16730181
Molecular FormulaC34H26F9NO5
Molecular Weight699.57 g/mol
Exact Mass699.17
IUPAC Name4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(-c2ccc(C(=O)O)cc2C)ccc1OC
InChIInChI=1S/C34H26F9NO5/c1-18-10-21(30(45)46)4-7-26(18)20-5-9-29(48-2)28(14-20)27-8-6-23(32(35,36)37)13-22(27)17-44(31(47)49-3)16-19-11-24(33(38,39)40)15-25(12-19)34(41,42)43/h4-15H,16-17H2,1-3H3,(H,45,46)
InChIKeyKWTBILXFWNVYNQ-UHFFFAOYSA-N
XLogP9.86
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.57
LogP ≤ 59.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 16730181) is 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(-c2ccc(C(=O)O)cc2C)ccc1OC.
What is the InChIKey of 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is KWTBILXFWNVYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F9NO5/c1-18-10-21(30(45)46)4-7-26(18)20-5-9-29(48-2)28(14-20)27-8-6-23(32(35,36)37)13-22(27)17-44(31(47)49-3)16-19-11-24(33(38,39)40)15-25(12-19)34(41,42)43/h4-15H,16-17H2,1-3H3,(H,45,46).
What are the key properties of 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 699.57 g/mol, XLogP of 9.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 16730181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).