[4-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethoxy)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone

C25H17F9N2O2 — CID 87382116

IUPAC[4-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethoxy)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OC(F)(F)F)c1)N1CCC(c2cccnc2)C1
InChIInChI=1S/C25H17F9N2O2/c26-23(27,28)18-8-17(9-19(11-18)24(29,30)31)20-4-3-14(10-21(20)38-25(32,33)34)22(37)36-7-5-16(13-36)15-2-1-6-35-12-15/h1-4,6,8-12,16H,5,7,13H2
InChIKeyWITBZBIVZMYOIJ-UHFFFAOYSA-N
MW548.41 g/mol
LogP7.31
Rot. Bonds4

About [4-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethoxy)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone

[4-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethoxy)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone (PubChem CID 87382116) has the molecular formula C25H17F9N2O2 and a molecular weight of 548.41 g/mol. Its IUPAC name is [4-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethoxy)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethoxy)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
PubChem CID87382116
Molecular FormulaC25H17F9N2O2
Molecular Weight548.41 g/mol
Exact Mass548.11
IUPAC Name[4-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethoxy)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OC(F)(F)F)c1)N1CCC(c2cccnc2)C1
InChIInChI=1S/C25H17F9N2O2/c26-23(27,28)18-8-17(9-19(11-18)24(29,30)31)20-4-3-14(10-21(20)38-25(32,33)34)22(37)36-7-5-16(13-36)15-2-1-6-35-12-15/h1-4,6,8-12,16H,5,7,13H2
InChIKeyWITBZBIVZMYOIJ-UHFFFAOYSA-N
XLogP7.31
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.41
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-[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)-[3-pyrimidin-5-yl-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]methanone
CID 46847226
(3-pyridin-3-ylpyrrolidin-1-yl)-[4-[4-(trifluoromethoxymethyl)phenyl]phenyl]methanone
CID 46846478
[1-cyclopropyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 46190582
(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
2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)benzonitrile
CID 89051111
(3-pyridin-3-ylpyrrolidin-1-yl)-(4-quinolin-3-ylphenyl)methanone
CID 46846484
(4-pyrazol-1-ylphenyl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 67389917
(1-cyclopropyl-2-phenylbenzimidazol-5-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 46190523

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethoxy)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [4-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethoxy)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone (CID 87382116) is [4-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethoxy)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethoxy)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethoxy)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone is O=C(c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OC(F)(F)F)c1)N1CCC(c2cccnc2)C1.
What is the InChIKey of [4-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethoxy)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The InChIKey is WITBZBIVZMYOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F9N2O2/c26-23(27,28)18-8-17(9-19(11-18)24(29,30)31)20-4-3-14(10-21(20)38-25(32,33)34)22(37)36-7-5-16(13-36)15-2-1-6-35-12-15/h1-4,6,8-12,16H,5,7,13H2.
What are the key properties of [4-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethoxy)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
[4-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethoxy)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone has a molecular weight of 548.41 g/mol, XLogP of 7.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethoxy)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 87382116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).