ethane;1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one

C29H45FN2O2 — CID 144885855

IUPACethane;1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
SMILESCC.CC.CC.Cc1ccc(CN2CCC(N3CCC(c4ccc(O)cc4)CC3)C2=O)cc1F
InChIInChI=1S/C23H27FN2O2.3C2H6/c1-16-2-3-17(14-21(16)24)15-26-13-10-22(23(26)28)25-11-8-19(9-12-25)18-4-6-20(27)7-5-18;3*1-2/h2-7,14,19,22,27H,8-13,15H2,1H3;3*1-2H3
InChIKeyALNBJZZLQSAYLQ-UHFFFAOYSA-N
MW472.69 g/mol
LogP6.90
Rot. Bonds4

About ethane;1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one

ethane;1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one (PubChem CID 144885855) has the molecular formula C29H45FN2O2 and a molecular weight of 472.69 g/mol. Its IUPAC name is ethane;1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Nameethane;1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
PubChem CID144885855
Molecular FormulaC29H45FN2O2
Molecular Weight472.69 g/mol
Exact Mass472.35
IUPAC Nameethane;1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
SMILESCC.CC.CC.Cc1ccc(CN2CCC(N3CCC(c4ccc(O)cc4)CC3)C2=O)cc1F
InChIInChI=1S/C23H27FN2O2.3C2H6/c1-16-2-3-17(14-21(16)24)15-26-13-10-22(23(26)28)25-11-8-19(9-12-25)18-4-6-20(27)7-5-18;3*1-2/h2-7,14,19,22,27H,8-13,15H2,1H3;3*1-2H3
InChIKeyALNBJZZLQSAYLQ-UHFFFAOYSA-N
XLogP6.90
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.69
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
The IUPAC name of ethane;1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one (CID 144885855) is ethane;1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for ethane;1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
The canonical SMILES for ethane;1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one is CC.CC.CC.Cc1ccc(CN2CCC(N3CCC(c4ccc(O)cc4)CC3)C2=O)cc1F.
What is the InChIKey of ethane;1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
The InChIKey is ALNBJZZLQSAYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2.3C2H6/c1-16-2-3-17(14-21(16)24)15-26-13-10-22(23(26)28)25-11-8-19(9-12-25)18-4-6-20(27)7-5-18;3*1-2/h2-7,14,19,22,27H,8-13,15H2,1H3;3*1-2H3.
What are the key properties of ethane;1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
ethane;1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one has a molecular weight of 472.69 g/mol, XLogP of 6.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 144885855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).