5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrole-2-carboxylic acid

C25H20F3N5O2 — CID 139406895

IUPAC5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1[nH]c(-c2ccc(C3=CCNCC3)cc2)cc1-n1cc(-c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C25H20F3N5O2/c26-25(27,28)19-7-5-18(6-8-19)21-14-33(32-31-21)22-13-20(30-23(22)24(34)35)17-3-1-15(2-4-17)16-9-11-29-12-10-16/h1-9,13-14,29-30H,10-12H2,(H,34,35)
InChIKeyDYUKGOFXCBQLMI-UHFFFAOYSA-N
MW479.46 g/mol
LogP5.02
Rot. Bonds5

About 5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrole-2-carboxylic acid

5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 139406895) has the molecular formula C25H20F3N5O2 and a molecular weight of 479.46 g/mol. Its IUPAC name is 5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID139406895
Molecular FormulaC25H20F3N5O2
Molecular Weight479.46 g/mol
Exact Mass479.16
IUPAC Name5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1[nH]c(-c2ccc(C3=CCNCC3)cc2)cc1-n1cc(-c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C25H20F3N5O2/c26-25(27,28)19-7-5-18(6-8-19)21-14-33(32-31-21)22-13-20(30-23(22)24(34)35)17-3-1-15(2-4-17)16-9-11-29-12-10-16/h1-9,13-14,29-30H,10-12H2,(H,34,35)
InChIKeyDYUKGOFXCBQLMI-UHFFFAOYSA-N
XLogP5.02
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.46
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrole-2-carboxylic acid (CID 139406895) is 5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrole-2-carboxylic acid is O=C(O)c1[nH]c(-c2ccc(C3=CCNCC3)cc2)cc1-n1cc(-c2ccc(C(F)(F)F)cc2)nn1.
What is the InChIKey of 5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is DYUKGOFXCBQLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O2/c26-25(27,28)19-7-5-18(6-8-19)21-14-33(32-31-21)22-13-20(30-23(22)24(34)35)17-3-1-15(2-4-17)16-9-11-29-12-10-16/h1-9,13-14,29-30H,10-12H2,(H,34,35).
What are the key properties of 5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrole-2-carboxylic acid?
5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 479.46 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 139406895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).