2-[(4S)-3,3-difluoropiperidin-4-yl]oxy-5-pyrimidin-4-ylbenzonitrile

C16H14F2N4O — CID 150516978

IUPAC2-[(4S)-3,3-difluoropiperidin-4-yl]oxy-5-pyrimidin-4-ylbenzonitrile
SMILESN#Cc1cc(-c2ccncn2)ccc1O[C@H]1CCNCC1(F)F
InChIInChI=1S/C16H14F2N4O/c17-16(18)9-20-6-4-15(16)23-14-2-1-11(7-12(14)8-19)13-3-5-21-10-22-13/h1-3,5,7,10,15,20H,4,6,9H2/t15-/m0/s1
InChIKeyIBADQFMKYYNBAL-HNNXBMFYSA-N
MW316.31 g/mol
LogP2.39
Rot. Bonds3

About 2-[(4S)-3,3-difluoropiperidin-4-yl]oxy-5-pyrimidin-4-ylbenzonitrile

2-[(4S)-3,3-difluoropiperidin-4-yl]oxy-5-pyrimidin-4-ylbenzonitrile (PubChem CID 150516978) has the molecular formula C16H14F2N4O and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-[(4S)-3,3-difluoropiperidin-4-yl]oxy-5-pyrimidin-4-ylbenzonitrile.

Molecular Properties

Compound Name2-[(4S)-3,3-difluoropiperidin-4-yl]oxy-5-pyrimidin-4-ylbenzonitrile
PubChem CID150516978
Molecular FormulaC16H14F2N4O
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name2-[(4S)-3,3-difluoropiperidin-4-yl]oxy-5-pyrimidin-4-ylbenzonitrile
SMILESN#Cc1cc(-c2ccncn2)ccc1O[C@H]1CCNCC1(F)F
InChIInChI=1S/C16H14F2N4O/c17-16(18)9-20-6-4-15(16)23-14-2-1-11(7-12(14)8-19)13-3-5-21-10-22-13/h1-3,5,7,10,15,20H,4,6,9H2/t15-/m0/s1
InChIKeyIBADQFMKYYNBAL-HNNXBMFYSA-N
XLogP2.39
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,3-difluoropiperidin-4-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979028
5-(6-aminopyrimidin-4-yl)-2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)oxybenzonitrile
CID 138562234
2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
CID 118537374
4-[4-(2-amino-4-pyridinyl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylic acid
CID 129244346
N-[6-[3-cyano-4-[3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129244312
5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
CID 89052706
4-(3-chloro-4-cyclopentyloxyphenyl)pyrimidine
CID 71282704
N-[6-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129261015
N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
CID 129256349
tert-butyl 4-[4-(2-anilinopyrimidin-4-yl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylate
CID 150935216
2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile
CID 66571025
N-[6-[4-[1-[2-(1-aminoethylideneamino)-2-iminoacetyl]-3,3-difluoropiperidin-4-yl]oxy-3-cyanophenyl]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129270859

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3,3-difluoropiperidin-4-yl]oxy-5-pyrimidin-4-ylbenzonitrile?
The IUPAC name of 2-[(4S)-3,3-difluoropiperidin-4-yl]oxy-5-pyrimidin-4-ylbenzonitrile (CID 150516978) is 2-[(4S)-3,3-difluoropiperidin-4-yl]oxy-5-pyrimidin-4-ylbenzonitrile.
What is the SMILES notation for 2-[(4S)-3,3-difluoropiperidin-4-yl]oxy-5-pyrimidin-4-ylbenzonitrile?
The canonical SMILES for 2-[(4S)-3,3-difluoropiperidin-4-yl]oxy-5-pyrimidin-4-ylbenzonitrile is N#Cc1cc(-c2ccncn2)ccc1O[C@H]1CCNCC1(F)F.
What is the InChIKey of 2-[(4S)-3,3-difluoropiperidin-4-yl]oxy-5-pyrimidin-4-ylbenzonitrile?
The InChIKey is IBADQFMKYYNBAL-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H14F2N4O/c17-16(18)9-20-6-4-15(16)23-14-2-1-11(7-12(14)8-19)13-3-5-21-10-22-13/h1-3,5,7,10,15,20H,4,6,9H2/t15-/m0/s1.
What are the key properties of 2-[(4S)-3,3-difluoropiperidin-4-yl]oxy-5-pyrimidin-4-ylbenzonitrile?
2-[(4S)-3,3-difluoropiperidin-4-yl]oxy-5-pyrimidin-4-ylbenzonitrile has a molecular weight of 316.31 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3,3-difluoropiperidin-4-yl]oxy-5-pyrimidin-4-ylbenzonitrile is sourced from PubChem (CID 150516978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).