2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)benzonitrile

C25H19F6N3O — CID 89051111

IUPAC2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)benzonitrile
SMILESN#Cc1cc(C(=O)N2CCC(c3cccnc3)C2)ccc1C1=CC(C(F)(F)F)=CC(C(F)(F)F)C1
InChIInChI=1S/C25H19F6N3O/c26-24(27,28)20-9-18(10-21(11-20)25(29,30)31)22-4-3-15(8-19(22)12-32)23(35)34-7-5-17(14-34)16-2-1-6-33-13-16/h1-4,6,8-9,11,13,17,21H,5,7,10,14H2
InChIKeyYTHCCMBQGYIODT-UHFFFAOYSA-N
MW491.44 g/mol
LogP6.04
Rot. Bonds3

About 2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)benzonitrile

2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)benzonitrile (PubChem CID 89051111) has the molecular formula C25H19F6N3O and a molecular weight of 491.44 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)benzonitrile
PubChem CID89051111
Molecular FormulaC25H19F6N3O
Molecular Weight491.44 g/mol
Exact Mass491.14
IUPAC Name2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)benzonitrile
SMILESN#Cc1cc(C(=O)N2CCC(c3cccnc3)C2)ccc1C1=CC(C(F)(F)F)=CC(C(F)(F)F)C1
InChIInChI=1S/C25H19F6N3O/c26-24(27,28)20-9-18(10-21(11-20)25(29,30)31)22-4-3-15(8-19(22)12-32)23(35)34-7-5-17(14-34)16-2-1-6-33-13-16/h1-4,6,8-9,11,13,17,21H,5,7,10,14H2
InChIKeyYTHCCMBQGYIODT-UHFFFAOYSA-N
XLogP6.04
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.44
LogP ≤ 56.04
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
[4-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethoxy)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 87382116
5-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one
CID 46847593
(4-iodophenyl)-[(3R)-3-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 96537371
[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
(4-pyrazol-1-ylphenyl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 67389917
(3-pyridin-3-ylpiperidin-1-yl)-(6-pyrrol-1-yl-3-pyridinyl)methanone
CID 154843398
[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 146092927
(3-pyridin-3-ylpyrrolidin-1-yl)-(4-quinolin-3-ylphenyl)methanone
CID 46846484
(2-fluoro-5-methylphenyl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 138002342

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)benzonitrile?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)benzonitrile (CID 89051111) is 2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)benzonitrile.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)benzonitrile?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)benzonitrile is N#Cc1cc(C(=O)N2CCC(c3cccnc3)C2)ccc1C1=CC(C(F)(F)F)=CC(C(F)(F)F)C1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)benzonitrile?
The InChIKey is YTHCCMBQGYIODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N3O/c26-24(27,28)20-9-18(10-21(11-20)25(29,30)31)22-4-3-15(8-19(22)12-32)23(35)34-7-5-17(14-34)16-2-1-6-33-13-16/h1-4,6,8-9,11,13,17,21H,5,7,10,14H2.
What are the key properties of 2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)benzonitrile?
2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)benzonitrile has a molecular weight of 491.44 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)benzonitrile is sourced from PubChem (CID 89051111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).