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

C29H25F3N4O4 — CID 72704617

IUPAC1-[4-[4-[1-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)nnn1C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H25F3N4O4/c1-17(21-4-3-5-23(16-21)29(30,31)32)40-27(39)33-25-24(34-35-36(25)2)20-8-6-18(7-9-20)19-10-12-22(13-11-19)28(14-15-28)26(37)38/h3-13,16-17H,14-15H2,1-2H3,(H,33,39)(H,37,38)
InChIKeyHKSCEHNRNXWQAZ-UHFFFAOYSA-N
MW550.54 g/mol
LogP6.59
Rot. Bonds7

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

1-[4-[4-[1-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 72704617) has the molecular formula C29H25F3N4O4 and a molecular weight of 550.54 g/mol. Its IUPAC name is 1-[4-[4-[1-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[1-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID72704617
Molecular FormulaC29H25F3N4O4
Molecular Weight550.54 g/mol
Exact Mass550.18
IUPAC Name1-[4-[4-[1-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)nnn1C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H25F3N4O4/c1-17(21-4-3-5-23(16-21)29(30,31)32)40-27(39)33-25-24(34-35-36(25)2)20-8-6-18(7-9-20)19-10-12-22(13-11-19)28(14-15-28)26(37)38/h3-13,16-17H,14-15H2,1-2H3,(H,33,39)(H,37,38)
InChIKeyHKSCEHNRNXWQAZ-UHFFFAOYSA-N
XLogP6.59
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 ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[1-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 72704617) is 1-[4-[4-[1-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[1-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[1-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)nnn1C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[4-[1-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is HKSCEHNRNXWQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O4/c1-17(21-4-3-5-23(16-21)29(30,31)32)40-27(39)33-25-24(34-35-36(25)2)20-8-6-18(7-9-20)19-10-12-22(13-11-19)28(14-15-28)26(37)38/h3-13,16-17H,14-15H2,1-2H3,(H,33,39)(H,37,38).
What are the key properties of 1-[4-[4-[1-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[1-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 550.54 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 72704617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).