1-[2-(1,3-benzodioxol-5-yloxy)-5-fluoro-3-pyridinyl]ethanone;4-ethyl-N-[(2-fluoro-4-hydroxyphenyl)methyl]cyclohexane-1-carboxamide

C30H32F2N2O6 — CID 142274082

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)-5-fluoro-3-pyridinyl]ethanone;4-ethyl-N-[(2-fluoro-4-hydroxyphenyl)methyl]cyclohexane-1-carboxamide
SMILESCC(=O)c1cc(F)cnc1Oc1ccc2c(c1)OCO2.CCC1CCC(C(=O)NCc2ccc(O)cc2F)CC1
InChIInChI=1S/C16H22FNO2.C14H10FNO4/c1-2-11-3-5-12(6-4-11)16(20)18-10-13-7-8-14(19)9-15(13)17;1-8(17)11-4-9(15)6-16-14(11)20-10-2-3-12-13(5-10)19-7-18-12/h7-9,11-12,19H,2-6,10H2,1H3,(H,18,20);2-6H,7H2,1H3
InChIKeyFCHFYRPZMPMKFR-UHFFFAOYSA-N
MW554.59 g/mol
LogP6.31
Rot. Bonds7

About 1-[2-(1,3-benzodioxol-5-yloxy)-5-fluoro-3-pyridinyl]ethanone;4-ethyl-N-[(2-fluoro-4-hydroxyphenyl)methyl]cyclohexane-1-carboxamide

1-[2-(1,3-benzodioxol-5-yloxy)-5-fluoro-3-pyridinyl]ethanone;4-ethyl-N-[(2-fluoro-4-hydroxyphenyl)methyl]cyclohexane-1-carboxamide (PubChem CID 142274082) has the molecular formula C30H32F2N2O6 and a molecular weight of 554.59 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)-5-fluoro-3-pyridinyl]ethanone;4-ethyl-N-[(2-fluoro-4-hydroxyphenyl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)-5-fluoro-3-pyridinyl]ethanone;4-ethyl-N-[(2-fluoro-4-hydroxyphenyl)methyl]cyclohexane-1-carboxamide
PubChem CID142274082
Molecular FormulaC30H32F2N2O6
Molecular Weight554.59 g/mol
Exact Mass554.22
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)-5-fluoro-3-pyridinyl]ethanone;4-ethyl-N-[(2-fluoro-4-hydroxyphenyl)methyl]cyclohexane-1-carboxamide
SMILESCC(=O)c1cc(F)cnc1Oc1ccc2c(c1)OCO2.CCC1CCC(C(=O)NCc2ccc(O)cc2F)CC1
InChIInChI=1S/C16H22FNO2.C14H10FNO4/c1-2-11-3-5-12(6-4-11)16(20)18-10-13-7-8-14(19)9-15(13)17;1-8(17)11-4-9(15)6-16-14(11)20-10-2-3-12-13(5-10)19-7-18-12/h7-9,11-12,19H,2-6,10H2,1H3,(H,18,20);2-6H,7H2,1H3
InChIKeyFCHFYRPZMPMKFR-UHFFFAOYSA-N
XLogP6.31
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-(1,3-benzodioxol-5-yloxy)-5-fluoro-3-pyridinyl]ethanone;4-ethyl-N-[(2-fluoro-4-hydroxyphenyl)methyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-yloxy)-5-fluoro-N-[(2-fluoro-4-hydroxyphenyl)methyl]pyridine-3-carboxamide
CID 22610174
N-[[4-[2-(1-aminoethylideneamino)-2-iminoethoxy]-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carboxamide
CID 142157881
[4-[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]azanium
CID 58591188
1-[5-fluoro-2-(4-fluorophenoxy)-3-pyridinyl]ethanone
CID 142274002
2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid
CID 22610171
1-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 10114810
1-[5-fluoro-2-(3-methylphenoxy)-3-pyridinyl]ethanone
CID 142274107
N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidine-4-carboxamide
CID 50834330
4-ethyl-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide
CID 123258530
N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-propylcyclohexan-1-amine;1-[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-3-pyridinyl]ethanone
CID 143900862
N-[(2,4-difluorophenyl)methyl]-5-fluoro-2-methoxypyridine-3-carboxamide
CID 171547542
[3-[(3-acetyl-5-fluoro-2-pyridinyl)oxy]phenyl]-hydroxy-methylsulfanium
CID 142991867

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)-5-fluoro-3-pyridinyl]ethanone;4-ethyl-N-[(2-fluoro-4-hydroxyphenyl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)-5-fluoro-3-pyridinyl]ethanone;4-ethyl-N-[(2-fluoro-4-hydroxyphenyl)methyl]cyclohexane-1-carboxamide (CID 142274082) is 1-[2-(1,3-benzodioxol-5-yloxy)-5-fluoro-3-pyridinyl]ethanone;4-ethyl-N-[(2-fluoro-4-hydroxyphenyl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)-5-fluoro-3-pyridinyl]ethanone;4-ethyl-N-[(2-fluoro-4-hydroxyphenyl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)-5-fluoro-3-pyridinyl]ethanone;4-ethyl-N-[(2-fluoro-4-hydroxyphenyl)methyl]cyclohexane-1-carboxamide is CC(=O)c1cc(F)cnc1Oc1ccc2c(c1)OCO2.CCC1CCC(C(=O)NCc2ccc(O)cc2F)CC1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)-5-fluoro-3-pyridinyl]ethanone;4-ethyl-N-[(2-fluoro-4-hydroxyphenyl)methyl]cyclohexane-1-carboxamide?
The InChIKey is FCHFYRPZMPMKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2.C14H10FNO4/c1-2-11-3-5-12(6-4-11)16(20)18-10-13-7-8-14(19)9-15(13)17;1-8(17)11-4-9(15)6-16-14(11)20-10-2-3-12-13(5-10)19-7-18-12/h7-9,11-12,19H,2-6,10H2,1H3,(H,18,20);2-6H,7H2,1H3.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)-5-fluoro-3-pyridinyl]ethanone;4-ethyl-N-[(2-fluoro-4-hydroxyphenyl)methyl]cyclohexane-1-carboxamide?
1-[2-(1,3-benzodioxol-5-yloxy)-5-fluoro-3-pyridinyl]ethanone;4-ethyl-N-[(2-fluoro-4-hydroxyphenyl)methyl]cyclohexane-1-carboxamide has a molecular weight of 554.59 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)-5-fluoro-3-pyridinyl]ethanone;4-ethyl-N-[(2-fluoro-4-hydroxyphenyl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 142274082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).