[5,5-difluoro-2-(fluoromethyl)-3-methylpiperidin-1-yl]-(1,3-dimethyl-5-pyrimidin-2-yl-2H-pyridin-4-yl)methanone

C19H23F3N4O — CID 145351509

IUPAC[5,5-difluoro-2-(fluoromethyl)-3-methylpiperidin-1-yl]-(1,3-dimethyl-5-pyrimidin-2-yl-2H-pyridin-4-yl)methanone
SMILESCC1=C(C(=O)N2CC(F)(F)CC(C)C2CF)C(c2ncccn2)=CN(C)C1
InChIInChI=1S/C19H23F3N4O/c1-12-7-19(21,22)11-26(15(12)8-20)18(27)16-13(2)9-25(3)10-14(16)17-23-5-4-6-24-17/h4-6,10,12,15H,7-9,11H2,1-3H3
InChIKeyPHKDVZRXEYQEJD-UHFFFAOYSA-N
MW380.41 g/mol
LogP2.92
Rot. Bonds3

About [5,5-difluoro-2-(fluoromethyl)-3-methylpiperidin-1-yl]-(1,3-dimethyl-5-pyrimidin-2-yl-2H-pyridin-4-yl)methanone

[5,5-difluoro-2-(fluoromethyl)-3-methylpiperidin-1-yl]-(1,3-dimethyl-5-pyrimidin-2-yl-2H-pyridin-4-yl)methanone (PubChem CID 145351509) has the molecular formula C19H23F3N4O and a molecular weight of 380.41 g/mol. Its IUPAC name is [5,5-difluoro-2-(fluoromethyl)-3-methylpiperidin-1-yl]-(1,3-dimethyl-5-pyrimidin-2-yl-2H-pyridin-4-yl)methanone.

Molecular Properties

Compound Name[5,5-difluoro-2-(fluoromethyl)-3-methylpiperidin-1-yl]-(1,3-dimethyl-5-pyrimidin-2-yl-2H-pyridin-4-yl)methanone
PubChem CID145351509
Molecular FormulaC19H23F3N4O
Molecular Weight380.41 g/mol
Exact Mass380.18
IUPAC Name[5,5-difluoro-2-(fluoromethyl)-3-methylpiperidin-1-yl]-(1,3-dimethyl-5-pyrimidin-2-yl-2H-pyridin-4-yl)methanone
SMILESCC1=C(C(=O)N2CC(F)(F)CC(C)C2CF)C(c2ncccn2)=CN(C)C1
InChIInChI=1S/C19H23F3N4O/c1-12-7-19(21,22)11-26(15(12)8-20)18(27)16-13(2)9-25(3)10-14(16)17-23-5-4-6-24-17/h4-6,10,12,15H,7-9,11H2,1-3H3
InChIKeyPHKDVZRXEYQEJD-UHFFFAOYSA-N
XLogP2.92
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 172591775
N-methyl-N-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]propanamide
CID 15227525
N-methyl-N-[1-[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]acetamide
CID 19008872
1-[[1-Pyrimidin-4-yl-2-(trifluoromethyl)piperidin-4-yl]methyl]pyrrolidin-2-one
CID 20081756
1,4,6-Trimethyl-5-pyrimidin-2-yl-3-(trifluoromethyl)pyridin-2-one
CID 23318785
1,6-Dimethyl-5-pyrimidin-2-yl-3-(trifluoromethyl)pyridin-2-one
CID 23318787
[(2R,5R)-5-[(3-fluoro-3,4-dihydropyridin-6-yl)oxymethyl]-2-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylcyclohexa-1,3-dien-1-yl)methanone
CID 68018647
1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]butan-1-one
CID 126687165
2-[(2Z,4E)-6-pyrimidin-2-ylhexa-2,4-dien-2-yl]imino-1-[(3R)-3-[[6-(trifluoromethyl)-1,3-dihydroazepin-2-ylidene]amino]piperidin-1-yl]propan-1-one
CID 137317159
1-[4-[4-(2-fluoroethylamino)pyrimidin-2-yl]piperidin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
CID 138665701
1-[4-(5-fluoropyrimidin-2-yl)piperidin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
CID 138666120

Frequently Asked Questions

What is the IUPAC name of [5,5-difluoro-2-(fluoromethyl)-3-methylpiperidin-1-yl]-(1,3-dimethyl-5-pyrimidin-2-yl-2H-pyridin-4-yl)methanone?
The IUPAC name of [5,5-difluoro-2-(fluoromethyl)-3-methylpiperidin-1-yl]-(1,3-dimethyl-5-pyrimidin-2-yl-2H-pyridin-4-yl)methanone (CID 145351509) is [5,5-difluoro-2-(fluoromethyl)-3-methylpiperidin-1-yl]-(1,3-dimethyl-5-pyrimidin-2-yl-2H-pyridin-4-yl)methanone.
What is the SMILES notation for [5,5-difluoro-2-(fluoromethyl)-3-methylpiperidin-1-yl]-(1,3-dimethyl-5-pyrimidin-2-yl-2H-pyridin-4-yl)methanone?
The canonical SMILES for [5,5-difluoro-2-(fluoromethyl)-3-methylpiperidin-1-yl]-(1,3-dimethyl-5-pyrimidin-2-yl-2H-pyridin-4-yl)methanone is CC1=C(C(=O)N2CC(F)(F)CC(C)C2CF)C(c2ncccn2)=CN(C)C1.
What is the InChIKey of [5,5-difluoro-2-(fluoromethyl)-3-methylpiperidin-1-yl]-(1,3-dimethyl-5-pyrimidin-2-yl-2H-pyridin-4-yl)methanone?
The InChIKey is PHKDVZRXEYQEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O/c1-12-7-19(21,22)11-26(15(12)8-20)18(27)16-13(2)9-25(3)10-14(16)17-23-5-4-6-24-17/h4-6,10,12,15H,7-9,11H2,1-3H3.
What are the key properties of [5,5-difluoro-2-(fluoromethyl)-3-methylpiperidin-1-yl]-(1,3-dimethyl-5-pyrimidin-2-yl-2H-pyridin-4-yl)methanone?
[5,5-difluoro-2-(fluoromethyl)-3-methylpiperidin-1-yl]-(1,3-dimethyl-5-pyrimidin-2-yl-2H-pyridin-4-yl)methanone has a molecular weight of 380.41 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-difluoro-2-(fluoromethyl)-3-methylpiperidin-1-yl]-(1,3-dimethyl-5-pyrimidin-2-yl-2H-pyridin-4-yl)methanone is sourced from PubChem (CID 145351509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).