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

C33H22ClF10NO5 — CID 16730182

IUPAC4-[5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic 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)cc2Cl)c(F)cc1OC
InChIInChI=1S/C33H22ClF10NO5/c1-49-28-13-27(35)24(23-5-3-17(29(46)47)10-26(23)34)12-25(28)22-6-4-19(31(36,37)38)9-18(22)15-45(30(48)50-2)14-16-7-20(32(39,40)41)11-21(8-16)33(42,43)44/h3-13H,14-15H2,1-2H3,(H,46,47)
InChIKeyQALANDKDUDTDNU-UHFFFAOYSA-N
MW737.97 g/mol
LogP10.34
Rot. Bonds8

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

4-[5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic acid (PubChem CID 16730182) has the molecular formula C33H22ClF10NO5 and a molecular weight of 737.97 g/mol. Its IUPAC name is 4-[5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic acid
PubChem CID16730182
Molecular FormulaC33H22ClF10NO5
Molecular Weight737.97 g/mol
Exact Mass737.10
IUPAC Name4-[5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic 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)cc2Cl)c(F)cc1OC
InChIInChI=1S/C33H22ClF10NO5/c1-49-28-13-27(35)24(23-5-3-17(29(46)47)10-26(23)34)12-25(28)22-6-4-19(31(36,37)38)9-18(22)15-45(30(48)50-2)14-16-7-20(32(39,40)41)11-21(8-16)33(42,43)44/h3-13H,14-15H2,1-2H3,(H,46,47)
InChIKeyQALANDKDUDTDNU-UHFFFAOYSA-N
XLogP10.34
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.97
LogP ≤ 510.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic acid?
The IUPAC name of 4-[5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic acid (CID 16730182) is 4-[5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic acid?
The canonical SMILES for 4-[5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic 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)cc2Cl)c(F)cc1OC.
What is the InChIKey of 4-[5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic acid?
The InChIKey is QALANDKDUDTDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22ClF10NO5/c1-49-28-13-27(35)24(23-5-3-17(29(46)47)10-26(23)34)12-25(28)22-6-4-19(31(36,37)38)9-18(22)15-45(30(48)50-2)14-16-7-20(32(39,40)41)11-21(8-16)33(42,43)44/h3-13H,14-15H2,1-2H3,(H,46,47).
What are the key properties of 4-[5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic acid?
4-[5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic acid has a molecular weight of 737.97 g/mol, XLogP of 10.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic acid is sourced from PubChem (CID 16730182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).