1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C27H24N4O4 — CID 71267051

IUPAC1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1cnnn1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccccc1
InChIInChI=1S/C27H24N4O4/c1-18(19-5-3-2-4-6-19)35-26(34)29-24-17-28-30-31(24)23-13-9-21(10-14-23)20-7-11-22(12-8-20)27(15-16-27)25(32)33/h2-14,17-18H,15-16H2,1H3,(H,29,34)(H,32,33)/t18-/m1/s1
InChIKeyJBJOXXMKJMCKEL-GOSISDBHSA-N
MW468.51 g/mol
LogP5.36
Rot. Bonds7

About 1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71267051) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID71267051
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1cnnn1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccccc1
InChIInChI=1S/C27H24N4O4/c1-18(19-5-3-2-4-6-19)35-26(34)29-24-17-28-30-31(24)23-13-9-21(10-14-23)20-7-11-22(12-8-20)27(15-16-27)25(32)33/h2-14,17-18H,15-16H2,1H3,(H,29,34)(H,32,33)/t18-/m1/s1
InChIKeyJBJOXXMKJMCKEL-GOSISDBHSA-N
XLogP5.36
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71267051) is 1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is C[C@@H](OC(=O)Nc1cnnn1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccccc1.
What is the InChIKey of 1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is JBJOXXMKJMCKEL-GOSISDBHSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-18(19-5-3-2-4-6-19)35-26(34)29-24-17-28-30-31(24)23-13-9-21(10-14-23)20-7-11-22(12-8-20)27(15-16-27)25(32)33/h2-14,17-18H,15-16H2,1H3,(H,29,34)(H,32,33)/t18-/m1/s1.
What are the key properties of 1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 468.51 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71267051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).