3-fluoro-5-[(3S)-2-[1-[6-(3-methyltriazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile

C23H23FN8O2 — CID 168823462

IUPAC3-fluoro-5-[(3S)-2-[1-[6-(3-methyltriazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile
SMILESCn1nncc1-c1cc(N2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(C#N)c3)CC2)ncn1
InChIInChI=1S/C23H23FN8O2/c1-30-21(13-28-29-30)19-11-22(27-14-26-19)31-5-2-16(3-6-31)23(33)32-20(4-7-34-32)17-8-15(12-25)9-18(24)10-17/h8-11,13-14,16,20H,2-7H2,1H3/t20-/m0/s1
InChIKeyWHIGKTRBDWDXJZ-FQEVSTJZSA-N
MW462.49 g/mol
LogP2.40
Rot. Bonds4

About 3-fluoro-5-[(3S)-2-[1-[6-(3-methyltriazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile

3-fluoro-5-[(3S)-2-[1-[6-(3-methyltriazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile (PubChem CID 168823462) has the molecular formula C23H23FN8O2 and a molecular weight of 462.49 g/mol. Its IUPAC name is 3-fluoro-5-[(3S)-2-[1-[6-(3-methyltriazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(3S)-2-[1-[6-(3-methyltriazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile
PubChem CID168823462
Molecular FormulaC23H23FN8O2
Molecular Weight462.49 g/mol
Exact Mass462.19
IUPAC Name3-fluoro-5-[(3S)-2-[1-[6-(3-methyltriazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile
SMILESCn1nncc1-c1cc(N2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(C#N)c3)CC2)ncn1
InChIInChI=1S/C23H23FN8O2/c1-30-21(13-28-29-30)19-11-22(27-14-26-19)31-5-2-16(3-6-31)23(33)32-20(4-7-34-32)17-8-15(12-25)9-18(24)10-17/h8-11,13-14,16,20H,2-7H2,1H3/t20-/m0/s1
InChIKeyWHIGKTRBDWDXJZ-FQEVSTJZSA-N
XLogP2.40
TPSA113.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(3S)-2-[1-[6-(3-methyltriazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[(3S)-2-[1-[6-(3-methyltriazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile (CID 168823462) is 3-fluoro-5-[(3S)-2-[1-[6-(3-methyltriazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(3S)-2-[1-[6-(3-methyltriazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(3S)-2-[1-[6-(3-methyltriazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile is Cn1nncc1-c1cc(N2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(C#N)c3)CC2)ncn1.
What is the InChIKey of 3-fluoro-5-[(3S)-2-[1-[6-(3-methyltriazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
The InChIKey is WHIGKTRBDWDXJZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23FN8O2/c1-30-21(13-28-29-30)19-11-22(27-14-26-19)31-5-2-16(3-6-31)23(33)32-20(4-7-34-32)17-8-15(12-25)9-18(24)10-17/h8-11,13-14,16,20H,2-7H2,1H3/t20-/m0/s1.
What are the key properties of 3-fluoro-5-[(3S)-2-[1-[6-(3-methyltriazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
3-fluoro-5-[(3S)-2-[1-[6-(3-methyltriazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile has a molecular weight of 462.49 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(3S)-2-[1-[6-(3-methyltriazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile is sourced from PubChem (CID 168823462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).