1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[1-(2,4,6-trifluorophenyl)ethyl]piperidine-4-carbonitrile

C24H20F3N5O — CID 155343895

IUPAC1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[1-(2,4,6-trifluorophenyl)ethyl]piperidine-4-carbonitrile
SMILESCC(c1c(F)cc(F)cc1F)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncn2)CC1
InChIInChI=1S/C24H20F3N5O/c1-15(21-18(26)11-16(25)12-19(21)27)24(13-28)5-9-32(10-6-24)23(33)17-3-2-7-30-22(17)20-4-8-29-14-31-20/h2-4,7-8,11-12,14-15H,5-6,9-10H2,1H3
InChIKeyZOKJHZJJESMOAB-UHFFFAOYSA-N
MW451.45 g/mol
LogP4.51
Rot. Bonds4

About 1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[1-(2,4,6-trifluorophenyl)ethyl]piperidine-4-carbonitrile

1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[1-(2,4,6-trifluorophenyl)ethyl]piperidine-4-carbonitrile (PubChem CID 155343895) has the molecular formula C24H20F3N5O and a molecular weight of 451.45 g/mol. Its IUPAC name is 1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[1-(2,4,6-trifluorophenyl)ethyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[1-(2,4,6-trifluorophenyl)ethyl]piperidine-4-carbonitrile
PubChem CID155343895
Molecular FormulaC24H20F3N5O
Molecular Weight451.45 g/mol
Exact Mass451.16
IUPAC Name1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[1-(2,4,6-trifluorophenyl)ethyl]piperidine-4-carbonitrile
SMILESCC(c1c(F)cc(F)cc1F)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncn2)CC1
InChIInChI=1S/C24H20F3N5O/c1-15(21-18(26)11-16(25)12-19(21)27)24(13-28)5-9-32(10-6-24)23(33)17-3-2-7-30-22(17)20-4-8-29-14-31-20/h2-4,7-8,11-12,14-15H,5-6,9-10H2,1H3
InChIKeyZOKJHZJJESMOAB-UHFFFAOYSA-N
XLogP4.51
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(3,5-difluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155343826
4-[(1S)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1R)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;methyl thiohypofluorite
CID 167691876
4-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155343890
(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile
CID 155344140
4-(cyclopropylmethyl)-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155344075
[4-[1-(4-fluorophenyl)ethyl]-4-[(3E)-penta-1,3-dien-2-yl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 155731400
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile
CID 155344042
4-[(1S)-1-(4-fluorophenyl)propyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile
CID 167559608
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile
CID 155343852
(3R)-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile
CID 155731320
CID 167562577
CID 167562577
[4-fluoro-4-(oxan-4-ylmethyl)piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385929

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[1-(2,4,6-trifluorophenyl)ethyl]piperidine-4-carbonitrile?
The IUPAC name of 1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[1-(2,4,6-trifluorophenyl)ethyl]piperidine-4-carbonitrile (CID 155343895) is 1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[1-(2,4,6-trifluorophenyl)ethyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[1-(2,4,6-trifluorophenyl)ethyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[1-(2,4,6-trifluorophenyl)ethyl]piperidine-4-carbonitrile is CC(c1c(F)cc(F)cc1F)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.
What is the InChIKey of 1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[1-(2,4,6-trifluorophenyl)ethyl]piperidine-4-carbonitrile?
The InChIKey is ZOKJHZJJESMOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O/c1-15(21-18(26)11-16(25)12-19(21)27)24(13-28)5-9-32(10-6-24)23(33)17-3-2-7-30-22(17)20-4-8-29-14-31-20/h2-4,7-8,11-12,14-15H,5-6,9-10H2,1H3.
What are the key properties of 1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[1-(2,4,6-trifluorophenyl)ethyl]piperidine-4-carbonitrile?
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[1-(2,4,6-trifluorophenyl)ethyl]piperidine-4-carbonitrile has a molecular weight of 451.45 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[1-(2,4,6-trifluorophenyl)ethyl]piperidine-4-carbonitrile is sourced from PubChem (CID 155343895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).