[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methanol;2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione

C32H29F6N5O3 — CID 158209068

IUPAC[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methanol;2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(C2=CCC(C(F)(F)F)CC2)ncn1.OCc1cc(C2=CCC(C(F)(F)F)CC2)ncn1
InChIInChI=1S/C20H16F3N3O2.C12H13F3N2O/c21-20(22,23)13-7-5-12(6-8-13)17-9-14(24-11-25-17)10-26-18(27)15-3-1-2-4-16(15)19(26)28;13-12(14,15)9-3-1-8(2-4-9)11-5-10(6-18)16-7-17-11/h1-5,9,11,13H,6-8,10H2;1,5,7,9,18H,2-4,6H2
InChIKeyGBVQRBOOUGLRMA-UHFFFAOYSA-N
MW645.60 g/mol
LogP6.73
Rot. Bonds5

About [6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methanol;2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione

[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methanol;2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione (PubChem CID 158209068) has the molecular formula C32H29F6N5O3 and a molecular weight of 645.60 g/mol. Its IUPAC name is [6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methanol;2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methanol;2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione
PubChem CID158209068
Molecular FormulaC32H29F6N5O3
Molecular Weight645.60 g/mol
Exact Mass645.22
IUPAC Name[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methanol;2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(C2=CCC(C(F)(F)F)CC2)ncn1.OCc1cc(C2=CCC(C(F)(F)F)CC2)ncn1
InChIInChI=1S/C20H16F3N3O2.C12H13F3N2O/c21-20(22,23)13-7-5-12(6-8-13)17-9-14(24-11-25-17)10-26-18(27)15-3-1-2-4-16(15)19(26)28;13-12(14,15)9-3-1-8(2-4-9)11-5-10(6-18)16-7-17-11/h1-5,9,11,13H,6-8,10H2;1,5,7,9,18H,2-4,6H2
InChIKeyGBVQRBOOUGLRMA-UHFFFAOYSA-N
XLogP6.73
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.60
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide
CID 162655610
1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide
CID 162674993
N-(2-hydroxyethyl)-1-[6-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydroindole-4-carboxamide
CID 162665062
[4-[6-(Hydroxymethyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 171349993
1'-(3-fluorobenzoyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one
CID 11295435
2-[(E)-2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione
CID 68898754
2-[2-[4-[Hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione
CID 68898757
1'-(3-fluorobenzoyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one
CID 69037477
2-((6-(4-(Trifluoromethyl)cyclohex-1-enyl)pyrimidin-4-yl)methyl)isoindoline-1,3-dione
CID 118008592
3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-3H-isoindol-1-one
CID 123283127
N-[2-[3-[[6-hydroxy-6-(5-pyrimidin-5-yl-2-pyridinyl)hexan-3-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 123856321
2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]-3-hydroxy-3H-isoindol-1-one
CID 123859188

Frequently Asked Questions

What is the IUPAC name of [6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methanol;2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione?
The IUPAC name of [6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methanol;2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione (CID 158209068) is [6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methanol;2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for [6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methanol;2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for [6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methanol;2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cc(C2=CCC(C(F)(F)F)CC2)ncn1.OCc1cc(C2=CCC(C(F)(F)F)CC2)ncn1.
What is the InChIKey of [6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methanol;2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione?
The InChIKey is GBVQRBOOUGLRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2.C12H13F3N2O/c21-20(22,23)13-7-5-12(6-8-13)17-9-14(24-11-25-17)10-26-18(27)15-3-1-2-4-16(15)19(26)28;13-12(14,15)9-3-1-8(2-4-9)11-5-10(6-18)16-7-17-11/h1-5,9,11,13H,6-8,10H2;1,5,7,9,18H,2-4,6H2.
What are the key properties of [6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methanol;2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione?
[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methanol;2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione has a molecular weight of 645.60 g/mol, XLogP of 6.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methanol;2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 158209068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).