1-[4-[4-[5-(1-cyclobutylethoxycarbonylamino)-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C26H28N4O4 — CID 71457478

IUPAC1-[4-[4-[5-(1-cyclobutylethoxycarbonylamino)-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC(C)C1CCC1
InChIInChI=1S/C26H28N4O4/c1-16-23(27-25(33)34-17(2)18-4-3-5-18)30(29-28-16)22-12-8-20(9-13-22)19-6-10-21(11-7-19)26(14-15-26)24(31)32/h6-13,17-18H,3-5,14-15H2,1-2H3,(H,27,33)(H,31,32)
InChIKeySBJZFGASZPMUOO-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.10
Rot. Bonds7

About 1-[4-[4-[5-(1-cyclobutylethoxycarbonylamino)-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-(1-cyclobutylethoxycarbonylamino)-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71457478) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 1-[4-[4-[5-(1-cyclobutylethoxycarbonylamino)-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-(1-cyclobutylethoxycarbonylamino)-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID71457478
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name1-[4-[4-[5-(1-cyclobutylethoxycarbonylamino)-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC(C)C1CCC1
InChIInChI=1S/C26H28N4O4/c1-16-23(27-25(33)34-17(2)18-4-3-5-18)30(29-28-16)22-12-8-20(9-13-22)19-6-10-21(11-7-19)26(14-15-26)24(31)32/h6-13,17-18H,3-5,14-15H2,1-2H3,(H,27,33)(H,31,32)
InChIKeySBJZFGASZPMUOO-UHFFFAOYSA-N
XLogP5.10
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.10
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-(1-cyclobutylethoxycarbonylamino)-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-(1-cyclobutylethoxycarbonylamino)-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71457478) is 1-[4-[4-[5-(1-cyclobutylethoxycarbonylamino)-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-(1-cyclobutylethoxycarbonylamino)-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-(1-cyclobutylethoxycarbonylamino)-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC(C)C1CCC1.
What is the InChIKey of 1-[4-[4-[5-(1-cyclobutylethoxycarbonylamino)-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is SBJZFGASZPMUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-16-23(27-25(33)34-17(2)18-4-3-5-18)30(29-28-16)22-12-8-20(9-13-22)19-6-10-21(11-7-19)26(14-15-26)24(31)32/h6-13,17-18H,3-5,14-15H2,1-2H3,(H,27,33)(H,31,32).
What are the key properties of 1-[4-[4-[5-(1-cyclobutylethoxycarbonylamino)-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-(1-cyclobutylethoxycarbonylamino)-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 460.53 g/mol, XLogP of 5.10, 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-(1-cyclobutylethoxycarbonylamino)-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71457478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).