(4-phenyloxan-4-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone

C24H26N4O2 — CID 121149929

IUPAC(4-phenyloxan-4-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(n2cc(-c3ccccc3)nn2)C1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C24H26N4O2/c29-23(24(12-15-30-16-13-24)20-9-5-2-6-10-20)27-14-11-21(17-27)28-18-22(25-26-28)19-7-3-1-4-8-19/h1-10,18,21H,11-17H2
InChIKeyUJRRENUSFPJQRR-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.47
Rot. Bonds4

About (4-phenyloxan-4-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone

(4-phenyloxan-4-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 121149929) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is (4-phenyloxan-4-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-phenyloxan-4-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
PubChem CID121149929
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name(4-phenyloxan-4-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(n2cc(-c3ccccc3)nn2)C1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C24H26N4O2/c29-23(24(12-15-30-16-13-24)20-9-5-2-6-10-20)27-14-11-21(17-27)28-18-22(25-26-28)19-7-3-1-4-8-19/h1-10,18,21H,11-17H2
InChIKeyUJRRENUSFPJQRR-UHFFFAOYSA-N
XLogP3.47
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-phenyl-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150130
3-(4-phenyltriazol-1-yl)-N-propylpyrrolidine-1-carboxamide
CID 121150133
(4-phenyloxan-4-yl)-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121018084
(1-methylpiperidin-4-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150009
N-(4-fluorophenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150134
N-(2-chlorophenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150148
N-(4-chlorophenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150131
naphthalen-2-yl-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150080
2-(1-adamantyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121150012
[(3S)-oxolan-3-yl]-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone
CID 97342620
[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 126946803
[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 86264897

Frequently Asked Questions

What is the IUPAC name of (4-phenyloxan-4-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-phenyloxan-4-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone (CID 121149929) is (4-phenyloxan-4-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-phenyloxan-4-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-phenyloxan-4-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone is O=C(N1CCC(n2cc(-c3ccccc3)nn2)C1)C1(c2ccccc2)CCOCC1.
What is the InChIKey of (4-phenyloxan-4-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is UJRRENUSFPJQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c29-23(24(12-15-30-16-13-24)20-9-5-2-6-10-20)27-14-11-21(17-27)28-18-22(25-26-28)19-7-3-1-4-8-19/h1-10,18,21H,11-17H2.
What are the key properties of (4-phenyloxan-4-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
(4-phenyloxan-4-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 402.50 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenyloxan-4-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 121149929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).