ethane;5-fluoro-1-(3-fluoro-4-methoxyphenyl)-2-(3-fluoro-4-propylphenyl)-4-methylimidazole;(3-methylpyrrolidin-1-yl)methanol

C28H38F3N3O2 — CID 144991199

IUPACethane;5-fluoro-1-(3-fluoro-4-methoxyphenyl)-2-(3-fluoro-4-propylphenyl)-4-methylimidazole;(3-methylpyrrolidin-1-yl)methanol
SMILESCC.CC1CCN(CO)C1.CCCc1ccc(-c2nc(C)c(F)n2-c2ccc(OC)c(F)c2)cc1F
InChIInChI=1S/C20H19F3N2O.C6H13NO.C2H6/c1-4-5-13-6-7-14(10-16(13)21)20-24-12(2)19(23)25(20)15-8-9-18(26-3)17(22)11-15;1-6-2-3-7(4-6)5-8;1-2/h6-11H,4-5H2,1-3H3;6,8H,2-5H2,1H3;1-2H3
InChIKeyRVMBRBLCHNQRMC-UHFFFAOYSA-N
MW505.63 g/mol
LogP6.53
Rot. Bonds6

About ethane;5-fluoro-1-(3-fluoro-4-methoxyphenyl)-2-(3-fluoro-4-propylphenyl)-4-methylimidazole;(3-methylpyrrolidin-1-yl)methanol

ethane;5-fluoro-1-(3-fluoro-4-methoxyphenyl)-2-(3-fluoro-4-propylphenyl)-4-methylimidazole;(3-methylpyrrolidin-1-yl)methanol (PubChem CID 144991199) has the molecular formula C28H38F3N3O2 and a molecular weight of 505.63 g/mol. Its IUPAC name is ethane;5-fluoro-1-(3-fluoro-4-methoxyphenyl)-2-(3-fluoro-4-propylphenyl)-4-methylimidazole;(3-methylpyrrolidin-1-yl)methanol.

Molecular Properties

Compound Nameethane;5-fluoro-1-(3-fluoro-4-methoxyphenyl)-2-(3-fluoro-4-propylphenyl)-4-methylimidazole;(3-methylpyrrolidin-1-yl)methanol
PubChem CID144991199
Molecular FormulaC28H38F3N3O2
Molecular Weight505.63 g/mol
Exact Mass505.29
IUPAC Nameethane;5-fluoro-1-(3-fluoro-4-methoxyphenyl)-2-(3-fluoro-4-propylphenyl)-4-methylimidazole;(3-methylpyrrolidin-1-yl)methanol
SMILESCC.CC1CCN(CO)C1.CCCc1ccc(-c2nc(C)c(F)n2-c2ccc(OC)c(F)c2)cc1F
InChIInChI=1S/C20H19F3N2O.C6H13NO.C2H6/c1-4-5-13-6-7-14(10-16(13)21)20-24-12(2)19(23)25(20)15-8-9-18(26-3)17(22)11-15;1-6-2-3-7(4-6)5-8;1-2/h6-11H,4-5H2,1-3H3;6,8H,2-5H2,1H3;1-2H3
InChIKeyRVMBRBLCHNQRMC-UHFFFAOYSA-N
XLogP6.53
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.63
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one
CID 159050001
5-fluoro-1-(5-fluoro-6-methoxy-3-pyridinyl)-2-(3-fluoro-4-propylphenyl)imidazole-4-carbaldehyde
CID 144991035
4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(3-fluoro-4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138746211
2-(4-cyano-3-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide
CID 135326463
3-ethyl-2-(3-fluoro-4-methoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939059
2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethyl]-5-methyloxane
CID 70866846
1-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperidin-3-ol
CID 45222602
2-fluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 144809449
[1-[6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133348274
4-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
CID 118633071
ethyl 1-(3-fluoro-4-methoxyphenyl)piperidine-3-carboxylate
CID 82537653
2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]-1-propylbenzene
CID 19984826

Frequently Asked Questions

What is the IUPAC name of ethane;5-fluoro-1-(3-fluoro-4-methoxyphenyl)-2-(3-fluoro-4-propylphenyl)-4-methylimidazole;(3-methylpyrrolidin-1-yl)methanol?
The IUPAC name of ethane;5-fluoro-1-(3-fluoro-4-methoxyphenyl)-2-(3-fluoro-4-propylphenyl)-4-methylimidazole;(3-methylpyrrolidin-1-yl)methanol (CID 144991199) is ethane;5-fluoro-1-(3-fluoro-4-methoxyphenyl)-2-(3-fluoro-4-propylphenyl)-4-methylimidazole;(3-methylpyrrolidin-1-yl)methanol.
What is the SMILES notation for ethane;5-fluoro-1-(3-fluoro-4-methoxyphenyl)-2-(3-fluoro-4-propylphenyl)-4-methylimidazole;(3-methylpyrrolidin-1-yl)methanol?
The canonical SMILES for ethane;5-fluoro-1-(3-fluoro-4-methoxyphenyl)-2-(3-fluoro-4-propylphenyl)-4-methylimidazole;(3-methylpyrrolidin-1-yl)methanol is CC.CC1CCN(CO)C1.CCCc1ccc(-c2nc(C)c(F)n2-c2ccc(OC)c(F)c2)cc1F.
What is the InChIKey of ethane;5-fluoro-1-(3-fluoro-4-methoxyphenyl)-2-(3-fluoro-4-propylphenyl)-4-methylimidazole;(3-methylpyrrolidin-1-yl)methanol?
The InChIKey is RVMBRBLCHNQRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O.C6H13NO.C2H6/c1-4-5-13-6-7-14(10-16(13)21)20-24-12(2)19(23)25(20)15-8-9-18(26-3)17(22)11-15;1-6-2-3-7(4-6)5-8;1-2/h6-11H,4-5H2,1-3H3;6,8H,2-5H2,1H3;1-2H3.
What are the key properties of ethane;5-fluoro-1-(3-fluoro-4-methoxyphenyl)-2-(3-fluoro-4-propylphenyl)-4-methylimidazole;(3-methylpyrrolidin-1-yl)methanol?
ethane;5-fluoro-1-(3-fluoro-4-methoxyphenyl)-2-(3-fluoro-4-propylphenyl)-4-methylimidazole;(3-methylpyrrolidin-1-yl)methanol has a molecular weight of 505.63 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-fluoro-1-(3-fluoro-4-methoxyphenyl)-2-(3-fluoro-4-propylphenyl)-4-methylimidazole;(3-methylpyrrolidin-1-yl)methanol is sourced from PubChem (CID 144991199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).