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

C29H21F6N3O — CID 46846683

IUPAC[4-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2cccnc2)c1)N1CCC(c2cccnc2)C1
InChIInChI=1S/C29H21F6N3O/c30-28(31,32)23-11-22(12-24(14-23)29(33,34)35)25-6-5-18(13-26(25)20-4-2-9-37-16-20)27(39)38-10-7-21(17-38)19-3-1-8-36-15-19/h1-6,8-9,11-16,21H,7,10,17H2
InChIKeyNOUSIUYKNBUFLW-UHFFFAOYSA-N
MW541.50 g/mol
LogP7.48
Rot. Bonds4

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

[4-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone (PubChem CID 46846683) has the molecular formula C29H21F6N3O and a molecular weight of 541.50 g/mol. Its IUPAC name is [4-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
PubChem CID46846683
Molecular FormulaC29H21F6N3O
Molecular Weight541.50 g/mol
Exact Mass541.16
IUPAC Name[4-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2cccnc2)c1)N1CCC(c2cccnc2)C1
InChIInChI=1S/C29H21F6N3O/c30-28(31,32)23-11-22(12-24(14-23)29(33,34)35)25-6-5-18(13-26(25)20-4-2-9-37-16-20)27(39)38-10-7-21(17-38)19-3-1-8-36-15-19/h1-6,8-9,11-16,21H,7,10,17H2
InChIKeyNOUSIUYKNBUFLW-UHFFFAOYSA-N
XLogP7.48
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.50
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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)-[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
(4-iodophenyl)-[(3R)-3-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 96537371
(3-pyridin-3-ylpyrrolidin-1-yl)-[4-[4-(trifluoromethoxymethyl)phenyl]phenyl]methanone
CID 46846478
2-[3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)benzonitrile
CID 89051111
(1-cyclopropyl-2-phenylbenzimidazol-5-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 46190523
[1-cyclopropyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 46190582
(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

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [4-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone (CID 46846683) is [4-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone is O=C(c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2cccnc2)c1)N1CCC(c2cccnc2)C1.
What is the InChIKey of [4-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The InChIKey is NOUSIUYKNBUFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F6N3O/c30-28(31,32)23-11-22(12-24(14-23)29(33,34)35)25-6-5-18(13-26(25)20-4-2-9-37-16-20)27(39)38-10-7-21(17-38)19-3-1-8-36-15-19/h1-6,8-9,11-16,21H,7,10,17H2.
What are the key properties of [4-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
[4-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone has a molecular weight of 541.50 g/mol, XLogP of 7.48, 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-pyridin-3-ylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 46846683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).