4-(4-phenylcyclohexyl)-2-pyridin-1-ium-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one

C29H27F3N3O+ — CID 172620796

IUPAC4-(4-phenylcyclohexyl)-2-pyridin-1-ium-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-[n+]2ccccc2)nc(C2CCC(c3ccccc3)CC2)c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H26F3N3O/c30-29(31,32)24-11-7-8-20(18-24)19-25-26(33-28(34-27(25)36)35-16-5-2-6-17-35)23-14-12-22(13-15-23)21-9-3-1-4-10-21/h1-11,16-18,22-23H,12-15,19H2/p+1
InChIKeyIGEQVZIJGWAAHD-UHFFFAOYSA-O
MW490.55 g/mol
LogP6.10
Rot. Bonds5

About 4-(4-phenylcyclohexyl)-2-pyridin-1-ium-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one

4-(4-phenylcyclohexyl)-2-pyridin-1-ium-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one (PubChem CID 172620796) has the molecular formula C29H27F3N3O+ and a molecular weight of 490.55 g/mol. Its IUPAC name is 4-(4-phenylcyclohexyl)-2-pyridin-1-ium-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-phenylcyclohexyl)-2-pyridin-1-ium-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one
PubChem CID172620796
Molecular FormulaC29H27F3N3O+
Molecular Weight490.55 g/mol
Exact Mass490.21
IUPAC Name4-(4-phenylcyclohexyl)-2-pyridin-1-ium-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-[n+]2ccccc2)nc(C2CCC(c3ccccc3)CC2)c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H26F3N3O/c30-29(31,32)24-11-7-8-20(18-24)19-25-26(33-28(34-27(25)36)35-16-5-2-6-17-35)23-14-12-22(13-15-23)21-9-3-1-4-10-21/h1-11,16-18,22-23H,12-15,19H2/p+1
InChIKeyIGEQVZIJGWAAHD-UHFFFAOYSA-O
XLogP6.10
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-oxopropyl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
CID 175383711
1-(1,4-dioxan-2-yl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
CID 175383767
6-(4-phenylcyclohexyl)-2-sulfanyl-5-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrimidin-4-one
CID 141351279
2-amino-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrimidin-4-one
CID 164816523
4-cyclopropyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 47003100
6-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione
CID 83950321
1-cyclopropyl-3-(trifluoromethyl)benzene
CID 12509713
2-[6-oxo-4-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-2-yl]acetamide
CID 137078821
5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one
CID 141273226
5-[(3-chloro-4-fluorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;5-[(2,3-difluorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;3-methyl-5-[(3-methylphenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;3-methyl-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione
CID 159973012
6-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridin-2-one
CID 154239731
1-cyclopropyl-3-(trifluoromethyl)benzene;formonitrile
CID 159608211

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylcyclohexyl)-2-pyridin-1-ium-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-phenylcyclohexyl)-2-pyridin-1-ium-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one (CID 172620796) is 4-(4-phenylcyclohexyl)-2-pyridin-1-ium-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-phenylcyclohexyl)-2-pyridin-1-ium-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-phenylcyclohexyl)-2-pyridin-1-ium-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one is O=c1[nH]c(-[n+]2ccccc2)nc(C2CCC(c3ccccc3)CC2)c1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(4-phenylcyclohexyl)-2-pyridin-1-ium-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one?
The InChIKey is IGEQVZIJGWAAHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H26F3N3O/c30-29(31,32)24-11-7-8-20(18-24)19-25-26(33-28(34-27(25)36)35-16-5-2-6-17-35)23-14-12-22(13-15-23)21-9-3-1-4-10-21/h1-11,16-18,22-23H,12-15,19H2/p+1.
What are the key properties of 4-(4-phenylcyclohexyl)-2-pyridin-1-ium-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one?
4-(4-phenylcyclohexyl)-2-pyridin-1-ium-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one has a molecular weight of 490.55 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylcyclohexyl)-2-pyridin-1-ium-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 172620796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).