(1S)-1-(1-benzofuran-7-yl)-1-[(3R)-1-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol

C29H44F2N2O3 — CID 68705188

IUPAC(1S)-1-(1-benzofuran-7-yl)-1-[(3R)-1-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol
SMILESCNCC(CC1CCC(F)(F)CC1)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc3ccoc23)C1
InChIInChI=1S/C29H44F2N2O3/c1-32-20-25(19-22-10-14-28(30,31)15-11-22)33-16-6-8-24(21-33)29(34,13-3-4-17-35-2)26-9-5-7-23-12-18-36-27(23)26/h5,7,9,12,18,22,24-25,32,34H,3-4,6,8,10-11,13-17,19-21H2,1-2H3/t24-,25?,29+/m1/s1
InChIKeyPPOXBIQQEZUXQS-NUFPYNSWSA-N
MW506.68 g/mol
LogP5.95
Rot. Bonds12

About (1S)-1-(1-benzofuran-7-yl)-1-[(3R)-1-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol

(1S)-1-(1-benzofuran-7-yl)-1-[(3R)-1-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol (PubChem CID 68705188) has the molecular formula C29H44F2N2O3 and a molecular weight of 506.68 g/mol. Its IUPAC name is (1S)-1-(1-benzofuran-7-yl)-1-[(3R)-1-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol.

Molecular Properties

Compound Name(1S)-1-(1-benzofuran-7-yl)-1-[(3R)-1-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol
PubChem CID68705188
Molecular FormulaC29H44F2N2O3
Molecular Weight506.68 g/mol
Exact Mass506.33
IUPAC Name(1S)-1-(1-benzofuran-7-yl)-1-[(3R)-1-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol
SMILESCNCC(CC1CCC(F)(F)CC1)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc3ccoc23)C1
InChIInChI=1S/C29H44F2N2O3/c1-32-20-25(19-22-10-14-28(30,31)15-11-22)33-16-6-8-24(21-33)29(34,13-3-4-17-35-2)26-9-5-7-23-12-18-36-27(23)26/h5,7,9,12,18,22,24-25,32,34H,3-4,6,8,10-11,13-17,19-21H2,1-2H3/t24-,25?,29+/m1/s1
InChIKeyPPOXBIQQEZUXQS-NUFPYNSWSA-N
XLogP5.95
TPSA57.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S)-1-(1-benzofuran-7-yl)-1-[(3R)-1-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol 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 (1S)-1-(1-benzofuran-7-yl)-1-[(3R)-1-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol?
The IUPAC name of (1S)-1-(1-benzofuran-7-yl)-1-[(3R)-1-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol (CID 68705188) is (1S)-1-(1-benzofuran-7-yl)-1-[(3R)-1-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol.
What is the SMILES notation for (1S)-1-(1-benzofuran-7-yl)-1-[(3R)-1-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol?
The canonical SMILES for (1S)-1-(1-benzofuran-7-yl)-1-[(3R)-1-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol is CNCC(CC1CCC(F)(F)CC1)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc3ccoc23)C1.
What is the InChIKey of (1S)-1-(1-benzofuran-7-yl)-1-[(3R)-1-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol?
The InChIKey is PPOXBIQQEZUXQS-NUFPYNSWSA-N. The full InChI is InChI=1S/C29H44F2N2O3/c1-32-20-25(19-22-10-14-28(30,31)15-11-22)33-16-6-8-24(21-33)29(34,13-3-4-17-35-2)26-9-5-7-23-12-18-36-27(23)26/h5,7,9,12,18,22,24-25,32,34H,3-4,6,8,10-11,13-17,19-21H2,1-2H3/t24-,25?,29+/m1/s1.
What are the key properties of (1S)-1-(1-benzofuran-7-yl)-1-[(3R)-1-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol?
(1S)-1-(1-benzofuran-7-yl)-1-[(3R)-1-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol has a molecular weight of 506.68 g/mol, XLogP of 5.95, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1-benzofuran-7-yl)-1-[(3R)-1-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidin-3-yl]-5-methoxypentan-1-ol is sourced from PubChem (CID 68705188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).