3-[4-[1-(aminomethyl)cyclopropyl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid

C26H21F3N4O2 — CID 164585395

IUPAC3-[4-[1-(aminomethyl)cyclopropyl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESNCC1(c2ccc(-c3cc(C(=O)O)cc(-n4cc(-c5ccc(C(F)(F)F)cc5)nn4)c3)cc2)CC1
InChIInChI=1S/C26H21F3N4O2/c27-26(28,29)21-7-3-17(4-8-21)23-14-33(32-31-23)22-12-18(11-19(13-22)24(34)35)16-1-5-20(6-2-16)25(15-30)9-10-25/h1-8,11-14H,9-10,15,30H2,(H,34,35)
InChIKeyKIIONKQSHOKUHZ-UHFFFAOYSA-N
MW478.47 g/mol
LogP5.31
Rot. Bonds6

About 3-[4-[1-(aminomethyl)cyclopropyl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid

3-[4-[1-(aminomethyl)cyclopropyl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (PubChem CID 164585395) has the molecular formula C26H21F3N4O2 and a molecular weight of 478.47 g/mol. Its IUPAC name is 3-[4-[1-(aminomethyl)cyclopropyl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[1-(aminomethyl)cyclopropyl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
PubChem CID164585395
Molecular FormulaC26H21F3N4O2
Molecular Weight478.47 g/mol
Exact Mass478.16
IUPAC Name3-[4-[1-(aminomethyl)cyclopropyl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESNCC1(c2ccc(-c3cc(C(=O)O)cc(-n4cc(-c5ccc(C(F)(F)F)cc5)nn4)c3)cc2)CC1
InChIInChI=1S/C26H21F3N4O2/c27-26(28,29)21-7-3-17(4-8-21)23-14-33(32-31-23)22-12-18(11-19(13-22)24(34)35)16-1-5-20(6-2-16)25(15-30)9-10-25/h1-8,11-14H,9-10,15,30H2,(H,34,35)
InChIKeyKIIONKQSHOKUHZ-UHFFFAOYSA-N
XLogP5.31
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(aminomethyl)cyclopropyl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-[1-(aminomethyl)cyclopropyl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (CID 164585395) is 3-[4-[1-(aminomethyl)cyclopropyl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[1-(aminomethyl)cyclopropyl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[1-(aminomethyl)cyclopropyl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is NCC1(c2ccc(-c3cc(C(=O)O)cc(-n4cc(-c5ccc(C(F)(F)F)cc5)nn4)c3)cc2)CC1.
What is the InChIKey of 3-[4-[1-(aminomethyl)cyclopropyl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The InChIKey is KIIONKQSHOKUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O2/c27-26(28,29)21-7-3-17(4-8-21)23-14-33(32-31-23)22-12-18(11-19(13-22)24(34)35)16-1-5-20(6-2-16)25(15-30)9-10-25/h1-8,11-14H,9-10,15,30H2,(H,34,35).
What are the key properties of 3-[4-[1-(aminomethyl)cyclopropyl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
3-[4-[1-(aminomethyl)cyclopropyl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid has a molecular weight of 478.47 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(aminomethyl)cyclopropyl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 164585395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).