(3-pyridin-3-ylpyrrolidin-1-yl)-[3-pyrimidin-5-yl-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]methanone

C28H23F3N4O2 — CID 46847226

IUPAC(3-pyridin-3-ylpyrrolidin-1-yl)-[3-pyrimidin-5-yl-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccc(OCC(F)(F)F)cc2)c(-c2cncnc2)c1)N1CCC(c2cccnc2)C1
InChIInChI=1S/C28H23F3N4O2/c29-28(30,31)17-37-24-6-3-19(4-7-24)25-8-5-20(12-26(25)23-14-33-18-34-15-23)27(36)35-11-9-22(16-35)21-2-1-10-32-13-21/h1-8,10,12-15,18,22H,9,11,16-17H2
InChIKeyROLSNNLAGOISKI-UHFFFAOYSA-N
MW504.51 g/mol
LogP5.78
Rot. Bonds6

About (3-pyridin-3-ylpyrrolidin-1-yl)-[3-pyrimidin-5-yl-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]methanone

(3-pyridin-3-ylpyrrolidin-1-yl)-[3-pyrimidin-5-yl-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]methanone (PubChem CID 46847226) has the molecular formula C28H23F3N4O2 and a molecular weight of 504.51 g/mol. Its IUPAC name is (3-pyridin-3-ylpyrrolidin-1-yl)-[3-pyrimidin-5-yl-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]methanone.

Molecular Properties

Compound Name(3-pyridin-3-ylpyrrolidin-1-yl)-[3-pyrimidin-5-yl-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]methanone
PubChem CID46847226
Molecular FormulaC28H23F3N4O2
Molecular Weight504.51 g/mol
Exact Mass504.18
IUPAC Name(3-pyridin-3-ylpyrrolidin-1-yl)-[3-pyrimidin-5-yl-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccc(OCC(F)(F)F)cc2)c(-c2cncnc2)c1)N1CCC(c2cccnc2)C1
InChIInChI=1S/C28H23F3N4O2/c29-28(30,31)17-37-24-6-3-19(4-7-24)25-8-5-20(12-26(25)23-14-33-18-34-15-23)27(36)35-11-9-22(16-35)21-2-1-10-32-13-21/h1-8,10,12-15,18,22H,9,11,16-17H2
InChIKeyROLSNNLAGOISKI-UHFFFAOYSA-N
XLogP5.78
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 46846683
5-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one
CID 46847593
[4-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethoxy)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 87382116
(3-pyridin-3-ylpyrrolidin-1-yl)-[4-[4-(trifluoromethoxymethyl)phenyl]phenyl]methanone
CID 46846478
(4-iodophenyl)-[(3R)-3-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 96537371
[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 146092927
[4-[1-hydroxy-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 134080726
(3-pyridin-3-ylpyrrolidin-1-yl)-(4-quinolin-3-ylphenyl)methanone
CID 46846484
2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)benzonitrile
CID 89051111
[3-(2-methoxyethoxy)phenyl]-(3-pyridin-3-ylpiperidin-1-yl)methanone
CID 126826318
(4-pyrazol-1-ylphenyl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 67389917
[1-cyclopropyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 46190582

Frequently Asked Questions

What is the IUPAC name of (3-pyridin-3-ylpyrrolidin-1-yl)-[3-pyrimidin-5-yl-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]methanone?
The IUPAC name of (3-pyridin-3-ylpyrrolidin-1-yl)-[3-pyrimidin-5-yl-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]methanone (CID 46847226) is (3-pyridin-3-ylpyrrolidin-1-yl)-[3-pyrimidin-5-yl-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]methanone.
What is the SMILES notation for (3-pyridin-3-ylpyrrolidin-1-yl)-[3-pyrimidin-5-yl-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]methanone?
The canonical SMILES for (3-pyridin-3-ylpyrrolidin-1-yl)-[3-pyrimidin-5-yl-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]methanone is O=C(c1ccc(-c2ccc(OCC(F)(F)F)cc2)c(-c2cncnc2)c1)N1CCC(c2cccnc2)C1.
What is the InChIKey of (3-pyridin-3-ylpyrrolidin-1-yl)-[3-pyrimidin-5-yl-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]methanone?
The InChIKey is ROLSNNLAGOISKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O2/c29-28(30,31)17-37-24-6-3-19(4-7-24)25-8-5-20(12-26(25)23-14-33-18-34-15-23)27(36)35-11-9-22(16-35)21-2-1-10-32-13-21/h1-8,10,12-15,18,22H,9,11,16-17H2.
What are the key properties of (3-pyridin-3-ylpyrrolidin-1-yl)-[3-pyrimidin-5-yl-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]methanone?
(3-pyridin-3-ylpyrrolidin-1-yl)-[3-pyrimidin-5-yl-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]methanone has a molecular weight of 504.51 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyridin-3-ylpyrrolidin-1-yl)-[3-pyrimidin-5-yl-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]methanone is sourced from PubChem (CID 46847226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).