3-[[methoxycarbonyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzoic acid

C29H27F6NO5 — CID 11556089

IUPAC3-[[methoxycarbonyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzoic acid
SMILESCOC(=O)N(Cc1cc(C(=O)O)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC
InChIInChI=1S/C29H27F6NO5/c1-16(2)18-5-8-25(40-3)24(13-18)23-7-6-21(28(30,31)32)12-20(23)15-36(27(39)41-4)14-17-9-19(26(37)38)11-22(10-17)29(33,34)35/h5-13,16H,14-15H2,1-4H3,(H,37,38)
InChIKeyQHXBGOGASZLRPY-UHFFFAOYSA-N
MW583.53 g/mol
LogP7.99
Rot. Bonds8

About 3-[[methoxycarbonyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzoic acid

3-[[methoxycarbonyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 11556089) has the molecular formula C29H27F6NO5 and a molecular weight of 583.53 g/mol. Its IUPAC name is 3-[[methoxycarbonyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[[methoxycarbonyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzoic acid
PubChem CID11556089
Molecular FormulaC29H27F6NO5
Molecular Weight583.53 g/mol
Exact Mass583.18
IUPAC Name3-[[methoxycarbonyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzoic acid
SMILESCOC(=O)N(Cc1cc(C(=O)O)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC
InChIInChI=1S/C29H27F6NO5/c1-16(2)18-5-8-25(40-3)24(13-18)23-7-6-21(28(30,31)32)12-20(23)15-36(27(39)41-4)14-17-9-19(26(37)38)11-22(10-17)29(33,34)35/h5-13,16H,14-15H2,1-4H3,(H,37,38)
InChIKeyQHXBGOGASZLRPY-UHFFFAOYSA-N
XLogP7.99
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.53
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[methoxycarbonyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[[methoxycarbonyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzoic acid (CID 11556089) is 3-[[methoxycarbonyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[[methoxycarbonyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[[methoxycarbonyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzoic acid is COC(=O)N(Cc1cc(C(=O)O)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC.
What is the InChIKey of 3-[[methoxycarbonyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is QHXBGOGASZLRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F6NO5/c1-16(2)18-5-8-25(40-3)24(13-18)23-7-6-21(28(30,31)32)12-20(23)15-36(27(39)41-4)14-17-9-19(26(37)38)11-22(10-17)29(33,34)35/h5-13,16H,14-15H2,1-4H3,(H,37,38).
What are the key properties of 3-[[methoxycarbonyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzoic acid?
3-[[methoxycarbonyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 583.53 g/mol, XLogP of 7.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methoxycarbonyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 11556089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).