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

C24H20F3N5O2 — CID 155343852

IUPAC1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile
SMILESN#CC1(Cc2ccc(OC(F)(F)F)cc2)CCN(C(=O)c2cccnc2-c2ccncn2)CC1
InChIInChI=1S/C24H20F3N5O2/c25-24(26,27)34-18-5-3-17(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
InChIKeyBDIRWNOSTOGXCB-UHFFFAOYSA-N
MW467.45 g/mol
LogP4.43
Rot. Bonds5

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

1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile (PubChem CID 155343852) has the molecular formula C24H20F3N5O2 and a molecular weight of 467.45 g/mol. Its IUPAC name is 1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile
PubChem CID155343852
Molecular FormulaC24H20F3N5O2
Molecular Weight467.45 g/mol
Exact Mass467.16
IUPAC Name1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile
SMILESN#CC1(Cc2ccc(OC(F)(F)F)cc2)CCN(C(=O)c2cccnc2-c2ccncn2)CC1
InChIInChI=1S/C24H20F3N5O2/c25-24(26,27)34-18-5-3-17(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
InChIKeyBDIRWNOSTOGXCB-UHFFFAOYSA-N
XLogP4.43
TPSA92.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile
CID 155344042
(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
1-(bromomethyl)-4-(trifluoromethoxy)benzene;methane;piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid
CID 167704696
[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-[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-fluoro-4-(oxan-4-ylmethyl)piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385929
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-[(4-chloro-2-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile
CID 167581350

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile?
The IUPAC name of 1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile (CID 155343852) is 1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile is N#CC1(Cc2ccc(OC(F)(F)F)cc2)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.
What is the InChIKey of 1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile?
The InChIKey is BDIRWNOSTOGXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O2/c25-24(26,27)34-18-5-3-17(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-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile?
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile has a molecular weight of 467.45 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 155343852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).