5-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one

C29H21F6N3O2 — CID 46847593

IUPAC5-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one
SMILESO=C(c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2ccc(=O)[nH]c2)c1)N1CCC(c2cccnc2)C1
InChIInChI=1S/C29H21F6N3O2/c30-28(31,32)22-10-21(11-23(13-22)29(33,34)35)24-5-3-17(12-25(24)19-4-6-26(39)37-15-19)27(40)38-9-7-20(16-38)18-2-1-8-36-14-18/h1-6,8,10-15,20H,7,9,16H2,(H,37,39)
InChIKeyLUMUXSOCMPNOCD-UHFFFAOYSA-N
MW557.49 g/mol
LogP6.77
Rot. Bonds4

About 5-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one

5-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one (PubChem CID 46847593) has the molecular formula C29H21F6N3O2 and a molecular weight of 557.49 g/mol. Its IUPAC name is 5-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one
PubChem CID46847593
Molecular FormulaC29H21F6N3O2
Molecular Weight557.49 g/mol
Exact Mass557.15
IUPAC Name5-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one
SMILESO=C(c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2ccc(=O)[nH]c2)c1)N1CCC(c2cccnc2)C1
InChIInChI=1S/C29H21F6N3O2/c30-28(31,32)22-10-21(11-23(13-22)29(33,34)35)24-5-3-17(12-25(24)19-4-6-26(39)37-15-19)27(40)38-9-7-20(16-38)18-2-1-8-36-14-18/h1-6,8,10-15,20H,7,9,16H2,(H,37,39)
InChIKeyLUMUXSOCMPNOCD-UHFFFAOYSA-N
XLogP6.77
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.49
LogP ≤ 56.77
H-Bond Donors ≤ 51
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
(3-pyridin-3-ylpyrrolidin-1-yl)-[3-pyrimidin-5-yl-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]methanone
CID 46847226
[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-[4-(trifluoromethoxymethyl)phenyl]phenyl]methanone
CID 46846478
(4-iodophenyl)-[(3R)-3-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 96537371
2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)benzonitrile
CID 89051111
(4-pyrazol-1-ylphenyl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 67389917
[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-(3-phenylpyrrolidine-1-carbonyl)anthracene-9,10-dione
CID 16764902
[3-(6-amino-3-pyridinyl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-(4-pyridin-3-ylpyrrolidin-3-yl)methanone
CID 87395059

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one?
The IUPAC name of 5-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one (CID 46847593) is 5-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one is O=C(c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2ccc(=O)[nH]c2)c1)N1CCC(c2cccnc2)C1.
What is the InChIKey of 5-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one?
The InChIKey is LUMUXSOCMPNOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F6N3O2/c30-28(31,32)22-10-21(11-23(13-22)29(33,34)35)24-5-3-17(12-25(24)19-4-6-26(39)37-15-19)27(40)38-9-7-20(16-38)18-2-1-8-36-14-18/h1-6,8,10-15,20H,7,9,16H2,(H,37,39).
What are the key properties of 5-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one?
5-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one has a molecular weight of 557.49 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 46847593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).