6-[4-[(3S)-3-(3-fluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile

C20H20FN5O2 — CID 154697950

IUPAC6-[4-[(3S)-3-(3-fluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1cc(N2CCC(C(=O)N3OCC[C@H]3c3cccc(F)c3)CC2)ncn1
InChIInChI=1S/C20H20FN5O2/c21-16-3-1-2-15(10-16)18-6-9-28-26(18)20(27)14-4-7-25(8-5-14)19-11-17(12-22)23-13-24-19/h1-3,10-11,13-14,18H,4-9H2/t18-/m0/s1
InChIKeyWETYYLXYQPQVRX-SFHVURJKSA-N
MW381.41 g/mol
LogP2.61
Rot. Bonds3

About 6-[4-[(3S)-3-(3-fluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile

6-[4-[(3S)-3-(3-fluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile (PubChem CID 154697950) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is 6-[4-[(3S)-3-(3-fluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[4-[(3S)-3-(3-fluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile
PubChem CID154697950
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name6-[4-[(3S)-3-(3-fluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1cc(N2CCC(C(=O)N3OCC[C@H]3c3cccc(F)c3)CC2)ncn1
InChIInChI=1S/C20H20FN5O2/c21-16-3-1-2-15(10-16)18-6-9-28-26(18)20(27)14-4-7-25(8-5-14)19-11-17(12-22)23-13-24-19/h1-3,10-11,13-14,18H,4-9H2/t18-/m0/s1
InChIKeyWETYYLXYQPQVRX-SFHVURJKSA-N
XLogP2.61
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3S)-3-(3-fluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile?
The IUPAC name of 6-[4-[(3S)-3-(3-fluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile (CID 154697950) is 6-[4-[(3S)-3-(3-fluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-[4-[(3S)-3-(3-fluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-[4-[(3S)-3-(3-fluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile is N#Cc1cc(N2CCC(C(=O)N3OCC[C@H]3c3cccc(F)c3)CC2)ncn1.
What is the InChIKey of 6-[4-[(3S)-3-(3-fluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile?
The InChIKey is WETYYLXYQPQVRX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20FN5O2/c21-16-3-1-2-15(10-16)18-6-9-28-26(18)20(27)14-4-7-25(8-5-14)19-11-17(12-22)23-13-24-19/h1-3,10-11,13-14,18H,4-9H2/t18-/m0/s1.
What are the key properties of 6-[4-[(3S)-3-(3-fluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile?
6-[4-[(3S)-3-(3-fluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile has a molecular weight of 381.41 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3S)-3-(3-fluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 154697950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).