(2,2-diphenylcyclopropyl)-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]methanone

C27H23F3N4O — CID 44764633

IUPAC(2,2-diphenylcyclopropyl)-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1(c1ccccc1)c1ccccc1)N1CCCC1c1nnc2c(C(F)(F)F)cccn12
InChIInChI=1S/C27H23F3N4O/c28-27(29,30)20-13-7-16-34-23(20)31-32-24(34)22-14-8-15-33(22)25(35)21-17-26(21,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-7,9-13,16,21-22H,8,14-15,17H2
InChIKeyCOFVFHMNOYZPJB-UHFFFAOYSA-N
MW476.50 g/mol
LogP5.42
Rot. Bonds4

About (2,2-diphenylcyclopropyl)-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]methanone

(2,2-diphenylcyclopropyl)-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 44764633) has the molecular formula C27H23F3N4O and a molecular weight of 476.50 g/mol. Its IUPAC name is (2,2-diphenylcyclopropyl)-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,2-diphenylcyclopropyl)-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]methanone
PubChem CID44764633
Molecular FormulaC27H23F3N4O
Molecular Weight476.50 g/mol
Exact Mass476.18
IUPAC Name(2,2-diphenylcyclopropyl)-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1(c1ccccc1)c1ccccc1)N1CCCC1c1nnc2c(C(F)(F)F)cccn12
InChIInChI=1S/C27H23F3N4O/c28-27(29,30)20-13-7-16-34-23(20)31-32-24(34)22-14-8-15-33(22)25(35)21-17-26(21,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-7,9-13,16,21-22H,8,14-15,17H2
InChIKeyCOFVFHMNOYZPJB-UHFFFAOYSA-N
XLogP5.42
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,2-diphenylcyclopropyl)-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2,2-diphenylcyclopropyl)-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]methanone (CID 44764633) is (2,2-diphenylcyclopropyl)-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,2-diphenylcyclopropyl)-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,2-diphenylcyclopropyl)-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]methanone is O=C(C1CC1(c1ccccc1)c1ccccc1)N1CCCC1c1nnc2c(C(F)(F)F)cccn12.
What is the InChIKey of (2,2-diphenylcyclopropyl)-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is COFVFHMNOYZPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O/c28-27(29,30)20-13-7-16-34-23(20)31-32-24(34)22-14-8-15-33(22)25(35)21-17-26(21,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-7,9-13,16,21-22H,8,14-15,17H2.
What are the key properties of (2,2-diphenylcyclopropyl)-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]methanone?
(2,2-diphenylcyclopropyl)-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 476.50 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-diphenylcyclopropyl)-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 44764633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).