(8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

C24H22F3N5O — CID 70227534

IUPAC(8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESCOc1cc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H22F3N5O/c1-15-13-31(14-28-15)20-10-9-16(12-21(20)33-2)22-29-23-18(7-5-11-32(23)30-22)17-6-3-4-8-19(17)24(25,26)27/h3-4,6,8-10,12-14,18H,5,7,11H2,1-2H3/t18-/m0/s1
InChIKeyJPJZDOOCHAXOHX-SFHVURJKSA-N
MW453.47 g/mol
LogP5.39
Rot. Bonds4

About (8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

(8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 70227534) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is (8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name(8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID70227534
Molecular FormulaC24H22F3N5O
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name(8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESCOc1cc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H22F3N5O/c1-15-13-31(14-28-15)20-10-9-16(12-21(20)33-2)22-29-23-18(7-5-11-32(23)30-22)17-6-3-4-8-19(17)24(25,26)27/h3-4,6,8-10,12-14,18H,5,7,11H2,1-2H3/t18-/m0/s1
InChIKeyJPJZDOOCHAXOHX-SFHVURJKSA-N
XLogP5.39
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.47
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of (8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (CID 70227534) is (8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for (8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for (8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is COc1cc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1.
What is the InChIKey of (8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is JPJZDOOCHAXOHX-SFHVURJKSA-N. The full InChI is InChI=1S/C24H22F3N5O/c1-15-13-31(14-28-15)20-10-9-16(12-21(20)33-2)22-29-23-18(7-5-11-32(23)30-22)17-6-3-4-8-19(17)24(25,26)27/h3-4,6,8-10,12-14,18H,5,7,11H2,1-2H3/t18-/m0/s1.
What are the key properties of (8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
(8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 453.47 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 70227534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).