1-[4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]piperidin-1-yl]ethanone

C29H31F5N2O3 — CID 122676020

IUPAC1-[4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CCC3(Cc4ccc(F)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4OCC23)CC1
InChIInChI=1S/C29H31F5N2O3/c1-18(37)35-12-9-20(10-13-35)26(38)36-14-11-28(16-19-3-6-22(30)7-4-19)23-8-5-21(27(2,31)29(32,33)34)15-24(23)39-17-25(28)36/h3-8,15,20,25H,9-14,16-17H2,1-2H3
InChIKeyWWJSUQQWSRVSFA-UHFFFAOYSA-N
MW550.57 g/mol
LogP5.30
Rot. Bonds4

About 1-[4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]piperidin-1-yl]ethanone

1-[4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]piperidin-1-yl]ethanone (PubChem CID 122676020) has the molecular formula C29H31F5N2O3 and a molecular weight of 550.57 g/mol. Its IUPAC name is 1-[4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]piperidin-1-yl]ethanone
PubChem CID122676020
Molecular FormulaC29H31F5N2O3
Molecular Weight550.57 g/mol
Exact Mass550.23
IUPAC Name1-[4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CCC3(Cc4ccc(F)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4OCC23)CC1
InChIInChI=1S/C29H31F5N2O3/c1-18(37)35-12-9-20(10-13-35)26(38)36-14-11-28(16-19-3-6-22(30)7-4-19)23-8-5-21(27(2,31)29(32,33)34)15-24(23)39-17-25(28)36/h3-8,15,20,25H,9-14,16-17H2,1-2H3
InChIKeyWWJSUQQWSRVSFA-UHFFFAOYSA-N
XLogP5.30
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.57
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]piperidin-1-yl]ethanone (CID 122676020) is 1-[4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2CCC3(Cc4ccc(F)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4OCC23)CC1.
What is the InChIKey of 1-[4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is WWJSUQQWSRVSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F5N2O3/c1-18(37)35-12-9-20(10-13-35)26(38)36-14-11-28(16-19-3-6-22(30)7-4-19)23-8-5-21(27(2,31)29(32,33)34)15-24(23)39-17-25(28)36/h3-8,15,20,25H,9-14,16-17H2,1-2H3.
What are the key properties of 1-[4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]piperidin-1-yl]ethanone?
1-[4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 550.57 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 122676020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).