2-fluoro-6-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]benzonitrile

C17H20FN5O — CID 129482310

IUPAC2-fluoro-6-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]benzonitrile
SMILESCC(C)n1cc([C@]2(O)CCCN(c3cccc(F)c3C#N)C2)nn1
InChIInChI=1S/C17H20FN5O/c1-12(2)23-10-16(20-21-23)17(24)7-4-8-22(11-17)15-6-3-5-14(18)13(15)9-19/h3,5-6,10,12,24H,4,7-8,11H2,1-2H3/t17-/m0/s1
InChIKeyGAUCOBBVLMKZPO-KRWDZBQOSA-N
MW329.38 g/mol
LogP2.36
Rot. Bonds3

About 2-fluoro-6-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]benzonitrile

2-fluoro-6-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]benzonitrile (PubChem CID 129482310) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-fluoro-6-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]benzonitrile
PubChem CID129482310
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name2-fluoro-6-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]benzonitrile
SMILESCC(C)n1cc([C@]2(O)CCCN(c3cccc(F)c3C#N)C2)nn1
InChIInChI=1S/C17H20FN5O/c1-12(2)23-10-16(20-21-23)17(24)7-4-8-22(11-17)15-6-3-5-14(18)13(15)9-19/h3,5-6,10,12,24H,4,7-8,11H2,1-2H3/t17-/m0/s1
InChIKeyGAUCOBBVLMKZPO-KRWDZBQOSA-N
XLogP2.36
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-6-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]benzonitrile
CID 128977820
(3S)-1-(3-chloro-4-pyridinyl)-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
CID 129483018
5-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]pyridine-2-carbonitrile
CID 129482258
2-(3,3-dimethylpiperidin-1-yl)-6-fluorobenzonitrile
CID 78957669
1-[2-(2-fluorophenoxy)ethyl]-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
CID 128980350
1-(2-ethyl-4-pyridinyl)-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
CID 138044865
6-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonitrile
CID 167783347
1-ethylsulfonyl-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
CID 128975140
4-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 129484088
(3R)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
CID 129483665
1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
CID 128977791
1-[(1-methylpyrrol-2-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
CID 128979140

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]benzonitrile (CID 129482310) is 2-fluoro-6-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]benzonitrile is CC(C)n1cc([C@]2(O)CCCN(c3cccc(F)c3C#N)C2)nn1.
What is the InChIKey of 2-fluoro-6-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]benzonitrile?
The InChIKey is GAUCOBBVLMKZPO-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20FN5O/c1-12(2)23-10-16(20-21-23)17(24)7-4-8-22(11-17)15-6-3-5-14(18)13(15)9-19/h3,5-6,10,12,24H,4,7-8,11H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-fluoro-6-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]benzonitrile?
2-fluoro-6-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]benzonitrile has a molecular weight of 329.38 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 129482310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).