1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile

C24H20F3N5O — CID 155344042

IUPAC1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile
SMILESN#CC1(Cc2ccc(C(F)(F)F)cc2)CCN(C(=O)c2cccnc2-c2ccncn2)CC1
InChIInChI=1S/C24H20F3N5O/c25-24(26,27)18-5-3-17(4-6-18)14-23(15-28)8-12-32(13-9-23)22(33)19-2-1-10-30-21(19)20-7-11-29-16-31-20/h1-7,10-11,16H,8-9,12-14H2
InChIKeyVJVRQIHJQRUQJU-UHFFFAOYSA-N
MW451.45 g/mol
LogP4.55
Rot. Bonds4

About 1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile

1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile (PubChem CID 155344042) 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-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile
PubChem CID155344042
Molecular FormulaC24H20F3N5O
Molecular Weight451.45 g/mol
Exact Mass451.16
IUPAC Name1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile
SMILESN#CC1(Cc2ccc(C(F)(F)F)cc2)CCN(C(=O)c2cccnc2-c2ccncn2)CC1
InChIInChI=1S/C24H20F3N5O/c25-24(26,27)18-5-3-17(4-6-18)14-23(15-28)8-12-32(13-9-23)22(33)19-2-1-10-30-21(19)20-7-11-29-16-31-20/h1-7,10-11,16H,8-9,12-14H2
InChIKeyVJVRQIHJQRUQJU-UHFFFAOYSA-N
XLogP4.55
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 ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile
CID 155343852
(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-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385875
4-[(4-methylphenyl)methyl]-1-(2-pyridin-3-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 167602066
4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155343860
4-[(2,6-difluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 167560608
4-[1-(3,5-difluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155343826
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[1-(2,4,6-trifluorophenyl)ethyl]piperidine-4-carbonitrile
CID 155343895
4-[(4-chloro-2-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile
CID 167581350
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-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-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile?
The IUPAC name of 1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile (CID 155344042) is 1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile is N#CC1(Cc2ccc(C(F)(F)F)cc2)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.
What is the InChIKey of 1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile?
The InChIKey is VJVRQIHJQRUQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O/c25-24(26,27)18-5-3-17(4-6-18)14-23(15-28)8-12-32(13-9-23)22(33)19-2-1-10-30-21(19)20-7-11-29-16-31-20/h1-7,10-11,16H,8-9,12-14H2.
What are the key properties of 1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile?
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile has a molecular weight of 451.45 g/mol, XLogP of 4.55, 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-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 155344042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).