1-[4-[4-[4-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C29H25F3N4O4 — CID 71455702

IUPAC1-[4-[4-[4-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H25F3N4O4/c1-17-25(33-27(39)40-18(2)21-4-3-5-23(16-21)29(30,31)32)36(35-34-17)24-12-8-20(9-13-24)19-6-10-22(11-7-19)28(14-15-28)26(37)38/h3-13,16,18H,14-15H2,1-2H3,(H,33,39)(H,37,38)/t18-/m1/s1
InChIKeyGHKDKQCJENZFNI-GOSISDBHSA-N
MW550.54 g/mol
LogP6.69
Rot. Bonds7

About 1-[4-[4-[4-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71455702) has the molecular formula C29H25F3N4O4 and a molecular weight of 550.54 g/mol. Its IUPAC name is 1-[4-[4-[4-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[4-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID71455702
Molecular FormulaC29H25F3N4O4
Molecular Weight550.54 g/mol
Exact Mass550.18
IUPAC Name1-[4-[4-[4-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H25F3N4O4/c1-17-25(33-27(39)40-18(2)21-4-3-5-23(16-21)29(30,31)32)36(35-34-17)24-12-8-20(9-13-24)19-6-10-22(11-7-19)28(14-15-28)26(37)38/h3-13,16,18H,14-15H2,1-2H3,(H,33,39)(H,37,38)/t18-/m1/s1
InChIKeyGHKDKQCJENZFNI-GOSISDBHSA-N
XLogP6.69
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.54
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-{4'-[1-methyl-5-((R)-1-phenyl-ethoxycarbonylamino)-1H-[1,2,3]triazol-4-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid
CID 70856266
LPA1 receptor antagonist 1
CID 71265339
1-{4'-[5-((R)-1-phenyl-ethoxycarbonylamino)-[1,2,3]triazol-1-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid
CID 71267051
1-{4'-[5-((R)-sec-butoxycarbonylamino)-4-methyl-[1,2,3]triazol-1-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid
CID 71450321
{3-[4'-(1-methanesulfonylaminocarbonyl-cyclopropyl)-biphenyl-4-yl]-5-methyl-3H-[1,2,3]triazol-4-yl}-carbamic acid (R)-1-phenyl-ethyl ester
CID 71450322
1-[4-[4-[4-methyl-5-[[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71453959
1-{3'-Fluoro-4'-[1-methyl-5-((R)-1-phenyl-ethoxycarbonylamino)-1H-[1,2,3]triazole-4-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid
CID 71455703
1-{4'-[5-(1-Cyclobutyl-ethoxycarbonylamino)-4-methyl-[1,2,3]triazol-1-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid
CID 71457478
1-[4-[4-[1-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71457480
1-{4'-[4-ethyl-5-((R)-1-phenyl-ethoxycarbonylamino)-[1,2,3]triazol-1-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid
CID 71459353
1-(4'-{5-[(R)-1-(2-fluoro-phenyl)ethoxycarbonylamino]-4-methyl-[1,2,3]triazol-1-yl}-biphenyl-4-yl)-cyclopropanecarboxylic acid
CID 71461120
1-[4-[4-[4-Methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71461121

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[4-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71455702) is 1-[4-[4-[4-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[4-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[4-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[4-[4-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is GHKDKQCJENZFNI-GOSISDBHSA-N. The full InChI is InChI=1S/C29H25F3N4O4/c1-17-25(33-27(39)40-18(2)21-4-3-5-23(16-21)29(30,31)32)36(35-34-17)24-12-8-20(9-13-24)19-6-10-22(11-7-19)28(14-15-28)26(37)38/h3-13,16,18H,14-15H2,1-2H3,(H,33,39)(H,37,38)/t18-/m1/s1.
What are the key properties of 1-[4-[4-[4-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[4-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 550.54 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71455702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).