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

C33H23ClF9NO4 — CID 16730252

IUPAC4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-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)ccc1Cl
InChIInChI=1S/C33H23ClF9NO4/c1-17-9-20(29(45)46)3-6-25(17)19-4-8-28(34)27(13-19)26-7-5-22(31(35,36)37)12-21(26)16-44(30(47)48-2)15-18-10-23(32(38,39)40)14-24(11-18)33(41,42)43/h3-14H,15-16H2,1-2H3,(H,45,46)
InChIKeyXTHCBVZSLPOMFR-UHFFFAOYSA-N
MW703.99 g/mol
LogP10.51
Rot. Bonds7

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

4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid (PubChem CID 16730252) has the molecular formula C33H23ClF9NO4 and a molecular weight of 703.99 g/mol. Its IUPAC name is 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid
PubChem CID16730252
Molecular FormulaC33H23ClF9NO4
Molecular Weight703.99 g/mol
Exact Mass703.12
IUPAC Name4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-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)ccc1Cl
InChIInChI=1S/C33H23ClF9NO4/c1-17-9-20(29(45)46)3-6-25(17)19-4-8-28(34)27(13-19)26-7-5-22(31(35,36)37)12-21(26)16-44(30(47)48-2)15-18-10-23(32(38,39)40)14-24(11-18)33(41,42)43/h3-14H,15-16H2,1-2H3,(H,45,46)
InChIKeyXTHCBVZSLPOMFR-UHFFFAOYSA-N
XLogP10.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.99
LogP ≤ 510.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-chlorophenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid (CID 16730252) is 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-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)ccc1Cl.
What is the InChIKey of 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid?
The InChIKey is XTHCBVZSLPOMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23ClF9NO4/c1-17-9-20(29(45)46)3-6-25(17)19-4-8-28(34)27(13-19)26-7-5-22(31(35,36)37)12-21(26)16-44(30(47)48-2)15-18-10-23(32(38,39)40)14-24(11-18)33(41,42)43/h3-14H,15-16H2,1-2H3,(H,45,46).
What are the key properties of 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid?
4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid has a molecular weight of 703.99 g/mol, XLogP of 10.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 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-chlorophenyl]-3-methylbenzoic acid is sourced from PubChem (CID 16730252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).