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

C30H34F4N2O3 — CID 122676051

IUPAC1-[4-[9b-[(4-methylphenyl)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(C)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4OCC23)CC1
InChIInChI=1S/C30H34F4N2O3/c1-19-4-6-21(7-5-19)17-29-12-15-36(27(38)22-10-13-35(14-11-22)20(2)37)26(29)18-39-25-16-23(8-9-24(25)29)28(3,31)30(32,33)34/h4-9,16,22,26H,10-15,17-18H2,1-3H3
InChIKeyDRPRBNHALIUCPR-UHFFFAOYSA-N
MW546.61 g/mol
LogP5.47
Rot. Bonds4

About 1-[4-[9b-[(4-methylphenyl)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-methylphenyl)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 122676051) has the molecular formula C30H34F4N2O3 and a molecular weight of 546.61 g/mol. Its IUPAC name is 1-[4-[9b-[(4-methylphenyl)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-methylphenyl)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 CID122676051
Molecular FormulaC30H34F4N2O3
Molecular Weight546.61 g/mol
Exact Mass546.25
IUPAC Name1-[4-[9b-[(4-methylphenyl)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(C)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4OCC23)CC1
InChIInChI=1S/C30H34F4N2O3/c1-19-4-6-21(7-5-19)17-29-12-15-36(27(38)22-10-13-35(14-11-22)20(2)37)26(29)18-39-25-16-23(8-9-24(25)29)28(3,31)30(32,33)34/h4-9,16,22,26H,10-15,17-18H2,1-3H3
InChIKeyDRPRBNHALIUCPR-UHFFFAOYSA-N
XLogP5.47
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.61
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[9b-[(4-methylphenyl)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-methylphenyl)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-methylphenyl)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 122676051) is 1-[4-[9b-[(4-methylphenyl)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-methylphenyl)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-methylphenyl)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(C)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4OCC23)CC1.
What is the InChIKey of 1-[4-[9b-[(4-methylphenyl)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 DRPRBNHALIUCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4N2O3/c1-19-4-6-21(7-5-19)17-29-12-15-36(27(38)22-10-13-35(14-11-22)20(2)37)26(29)18-39-25-16-23(8-9-24(25)29)28(3,31)30(32,33)34/h4-9,16,22,26H,10-15,17-18H2,1-3H3.
What are the key properties of 1-[4-[9b-[(4-methylphenyl)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-methylphenyl)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 546.61 g/mol, XLogP of 5.47, 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-methylphenyl)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 122676051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).