1-[4-[4-[5-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C28H25FN4O4 — CID 71461120

IUPAC1-[4-[4-[5-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1F
InChIInChI=1S/C28H25FN4O4/c1-17-25(30-27(36)37-18(2)23-5-3-4-6-24(23)29)33(32-31-17)22-13-9-20(10-14-22)19-7-11-21(12-8-19)28(15-16-28)26(34)35/h3-14,18H,15-16H2,1-2H3,(H,30,36)(H,34,35)/t18-/m1/s1
InChIKeyDHWSJRFMKGNOLK-GOSISDBHSA-N
MW500.53 g/mol
LogP5.81
Rot. Bonds7

About 1-[4-[4-[5-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71461120) has the molecular formula C28H25FN4O4 and a molecular weight of 500.53 g/mol. Its IUPAC name is 1-[4-[4-[5-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID71461120
Molecular FormulaC28H25FN4O4
Molecular Weight500.53 g/mol
Exact Mass500.19
IUPAC Name1-[4-[4-[5-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1F
InChIInChI=1S/C28H25FN4O4/c1-17-25(30-27(36)37-18(2)23-5-3-4-6-24(23)29)33(32-31-17)22-13-9-20(10-14-22)19-7-11-21(12-8-19)28(15-16-28)26(34)35/h3-14,18H,15-16H2,1-2H3,(H,30,36)(H,34,35)/t18-/m1/s1
InChIKeyDHWSJRFMKGNOLK-GOSISDBHSA-N
XLogP5.81
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.53
LogP ≤ 55.81
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-(2-fluorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71461120) is 1-[4-[4-[5-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-4-methyltriazol-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)c1ccccc1F.
What is the InChIKey of 1-[4-[4-[5-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is DHWSJRFMKGNOLK-GOSISDBHSA-N. The full InChI is InChI=1S/C28H25FN4O4/c1-17-25(30-27(36)37-18(2)23-5-3-4-6-24(23)29)33(32-31-17)22-13-9-20(10-14-22)19-7-11-21(12-8-19)28(15-16-28)26(34)35/h3-14,18H,15-16H2,1-2H3,(H,30,36)(H,34,35)/t18-/m1/s1.
What are the key properties of 1-[4-[4-[5-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 500.53 g/mol, XLogP of 5.81, 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-(2-fluorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71461120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).