ethyl 4-butyl-3-[4-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-5-methyl-1H-pyrrole-2-carboxylate

C27H39FN2O4 — CID 54233605

IUPACethyl 4-butyl-3-[4-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-5-methyl-1H-pyrrole-2-carboxylate
SMILESCCCCc1c(C)[nH]c(C(=O)OCC)c1OCCCCN1CCC(O)(c2ccc(F)cc2)CC1
InChIInChI=1S/C27H39FN2O4/c1-4-6-9-23-20(3)29-24(26(31)33-5-2)25(23)34-19-8-7-16-30-17-14-27(32,15-18-30)21-10-12-22(28)13-11-21/h10-13,29,32H,4-9,14-19H2,1-3H3
InChIKeyQKZMDHGCLXFYOH-UHFFFAOYSA-N
MW474.62 g/mol
LogP5.12
Rot. Bonds12

About ethyl 4-butyl-3-[4-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-5-methyl-1H-pyrrole-2-carboxylate

ethyl 4-butyl-3-[4-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 54233605) has the molecular formula C27H39FN2O4 and a molecular weight of 474.62 g/mol. Its IUPAC name is ethyl 4-butyl-3-[4-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-butyl-3-[4-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-5-methyl-1H-pyrrole-2-carboxylate
PubChem CID54233605
Molecular FormulaC27H39FN2O4
Molecular Weight474.62 g/mol
Exact Mass474.29
IUPAC Nameethyl 4-butyl-3-[4-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-5-methyl-1H-pyrrole-2-carboxylate
SMILESCCCCc1c(C)[nH]c(C(=O)OCC)c1OCCCCN1CCC(O)(c2ccc(F)cc2)CC1
InChIInChI=1S/C27H39FN2O4/c1-4-6-9-23-20(3)29-24(26(31)33-5-2)25(23)34-19-8-7-16-30-17-14-27(32,15-18-30)21-10-12-22(28)13-11-21/h10-13,29,32H,4-9,14-19H2,1-3H3
InChIKeyQKZMDHGCLXFYOH-UHFFFAOYSA-N
XLogP5.12
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-butyl-3-[4-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-5-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-butyl-3-[4-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-5-methyl-1H-pyrrole-2-carboxylate (CID 54233605) is ethyl 4-butyl-3-[4-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-5-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-butyl-3-[4-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-5-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-butyl-3-[4-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-5-methyl-1H-pyrrole-2-carboxylate is CCCCc1c(C)[nH]c(C(=O)OCC)c1OCCCCN1CCC(O)(c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-butyl-3-[4-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-5-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is QKZMDHGCLXFYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN2O4/c1-4-6-9-23-20(3)29-24(26(31)33-5-2)25(23)34-19-8-7-16-30-17-14-27(32,15-18-30)21-10-12-22(28)13-11-21/h10-13,29,32H,4-9,14-19H2,1-3H3.
What are the key properties of ethyl 4-butyl-3-[4-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-5-methyl-1H-pyrrole-2-carboxylate?
ethyl 4-butyl-3-[4-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 474.62 g/mol, XLogP of 5.12, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-butyl-3-[4-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]butoxy]-5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 54233605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).