[1-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-[4-(trifluoromethyl)phenyl]methanol

C24H22F3N3O2 — CID 68681649

IUPAC[1-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-[4-(trifluoromethyl)phenyl]methanol
SMILESOC(C1=CCN(Cc2ccc(Oc3ncccn3)cc2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H22F3N3O2/c25-24(26,27)20-6-4-18(5-7-20)22(31)19-10-14-30(15-11-19)16-17-2-8-21(9-3-17)32-23-28-12-1-13-29-23/h1-10,12-13,22,31H,11,14-16H2
InChIKeyDCTFHOVOQBYBIT-UHFFFAOYSA-N
MW441.45 g/mol
LogP5.15
Rot. Bonds6

About [1-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-[4-(trifluoromethyl)phenyl]methanol

[1-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-[4-(trifluoromethyl)phenyl]methanol (PubChem CID 68681649) has the molecular formula C24H22F3N3O2 and a molecular weight of 441.45 g/mol. Its IUPAC name is [1-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-[4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[1-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-[4-(trifluoromethyl)phenyl]methanol
PubChem CID68681649
Molecular FormulaC24H22F3N3O2
Molecular Weight441.45 g/mol
Exact Mass441.17
IUPAC Name[1-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-[4-(trifluoromethyl)phenyl]methanol
SMILESOC(C1=CCN(Cc2ccc(Oc3ncccn3)cc2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H22F3N3O2/c25-24(26,27)20-6-4-18(5-7-20)22(31)19-10-14-30(15-11-19)16-17-2-8-21(9-3-17)32-23-28-12-1-13-29-23/h1-10,12-13,22,31H,11,14-16H2
InChIKeyDCTFHOVOQBYBIT-UHFFFAOYSA-N
XLogP5.15
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-[4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [1-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-[4-(trifluoromethyl)phenyl]methanol (CID 68681649) is [1-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-[4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [1-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-[4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [1-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-[4-(trifluoromethyl)phenyl]methanol is OC(C1=CCN(Cc2ccc(Oc3ncccn3)cc2)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [1-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-[4-(trifluoromethyl)phenyl]methanol?
The InChIKey is DCTFHOVOQBYBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O2/c25-24(26,27)20-6-4-18(5-7-20)22(31)19-10-14-30(15-11-19)16-17-2-8-21(9-3-17)32-23-28-12-1-13-29-23/h1-10,12-13,22,31H,11,14-16H2.
What are the key properties of [1-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-[4-(trifluoromethyl)phenyl]methanol?
[1-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-[4-(trifluoromethyl)phenyl]methanol has a molecular weight of 441.45 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-[4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 68681649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).