(2S,3R)-2-(3-fluoro-2-pyrimidin-2-ylphenyl)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde

C22H19F4N5O2 — CID 90406020

IUPAC(2S,3R)-2-(3-fluoro-2-pyrimidin-2-ylphenyl)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde
SMILESC[C@]1(c2cccc(F)c2-c2ncccn2)[C@H](Oc2cnc(C(F)(F)F)cn2)CCCN1C=O
InChIInChI=1S/C22H19F4N5O2/c1-21(14-5-2-6-15(23)19(14)20-27-8-4-9-28-20)17(7-3-10-31(21)13-32)33-18-12-29-16(11-30-18)22(24,25)26/h2,4-6,8-9,11-13,17H,3,7,10H2,1H3/t17-,21+/m1/s1
InChIKeyWSNYYARHWUZEDY-UTKZUKDTSA-N
MW461.42 g/mol
LogP4.01
Rot. Bonds5

About (2S,3R)-2-(3-fluoro-2-pyrimidin-2-ylphenyl)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde

(2S,3R)-2-(3-fluoro-2-pyrimidin-2-ylphenyl)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde (PubChem CID 90406020) has the molecular formula C22H19F4N5O2 and a molecular weight of 461.42 g/mol. Its IUPAC name is (2S,3R)-2-(3-fluoro-2-pyrimidin-2-ylphenyl)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde.

Molecular Properties

Compound Name(2S,3R)-2-(3-fluoro-2-pyrimidin-2-ylphenyl)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde
PubChem CID90406020
Molecular FormulaC22H19F4N5O2
Molecular Weight461.42 g/mol
Exact Mass461.15
IUPAC Name(2S,3R)-2-(3-fluoro-2-pyrimidin-2-ylphenyl)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde
SMILESC[C@]1(c2cccc(F)c2-c2ncccn2)[C@H](Oc2cnc(C(F)(F)F)cn2)CCCN1C=O
InChIInChI=1S/C22H19F4N5O2/c1-21(14-5-2-6-15(23)19(14)20-27-8-4-9-28-20)17(7-3-10-31(21)13-32)33-18-12-29-16(11-30-18)22(24,25)26/h2,4-6,8-9,11-13,17H,3,7,10H2,1H3/t17-,21+/m1/s1
InChIKeyWSNYYARHWUZEDY-UTKZUKDTSA-N
XLogP4.01
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(3-fluoro-2-pyrimidin-2-ylphenyl)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde?
The IUPAC name of (2S,3R)-2-(3-fluoro-2-pyrimidin-2-ylphenyl)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde (CID 90406020) is (2S,3R)-2-(3-fluoro-2-pyrimidin-2-ylphenyl)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde.
What is the SMILES notation for (2S,3R)-2-(3-fluoro-2-pyrimidin-2-ylphenyl)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde?
The canonical SMILES for (2S,3R)-2-(3-fluoro-2-pyrimidin-2-ylphenyl)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde is C[C@]1(c2cccc(F)c2-c2ncccn2)[C@H](Oc2cnc(C(F)(F)F)cn2)CCCN1C=O.
What is the InChIKey of (2S,3R)-2-(3-fluoro-2-pyrimidin-2-ylphenyl)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde?
The InChIKey is WSNYYARHWUZEDY-UTKZUKDTSA-N. The full InChI is InChI=1S/C22H19F4N5O2/c1-21(14-5-2-6-15(23)19(14)20-27-8-4-9-28-20)17(7-3-10-31(21)13-32)33-18-12-29-16(11-30-18)22(24,25)26/h2,4-6,8-9,11-13,17H,3,7,10H2,1H3/t17-,21+/m1/s1.
What are the key properties of (2S,3R)-2-(3-fluoro-2-pyrimidin-2-ylphenyl)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde?
(2S,3R)-2-(3-fluoro-2-pyrimidin-2-ylphenyl)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde has a molecular weight of 461.42 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(3-fluoro-2-pyrimidin-2-ylphenyl)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-1-carbaldehyde is sourced from PubChem (CID 90406020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).