(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide

C31H34F2N2O3 — CID 57399556

IUPAC(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c2ccccc2c1
InChIInChI=1S/C31H34F2N2O3/c1-37-12-4-5-20-13-21-6-2-3-7-25(21)22(14-20)18-35(24-8-9-24)30(36)27-17-34-11-10-31(27)26-16-29(33)28(32)15-23(26)19-38-31/h2-3,6-7,13-16,24,27,34H,4-5,8-12,17-19H2,1H3/t27-,31+/m1/s1
InChIKeyVOVWPJYRKUBSTK-JOMNFKBKSA-N
MW520.62 g/mol
LogP5.22
Rot. Bonds8

About (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide

(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (PubChem CID 57399556) has the molecular formula C31H34F2N2O3 and a molecular weight of 520.62 g/mol. Its IUPAC name is (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.

Molecular Properties

Compound Name(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
PubChem CID57399556
Molecular FormulaC31H34F2N2O3
Molecular Weight520.62 g/mol
Exact Mass520.25
IUPAC Name(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c2ccccc2c1
InChIInChI=1S/C31H34F2N2O3/c1-37-12-4-5-20-13-21-6-2-3-7-25(21)22(14-20)18-35(24-8-9-24)30(36)27-17-34-11-10-31(27)26-16-29(33)28(32)15-23(26)19-38-31/h2-3,6-7,13-16,24,27,34H,4-5,8-12,17-19H2,1H3/t27-,31+/m1/s1
InChIKeyVOVWPJYRKUBSTK-JOMNFKBKSA-N
XLogP5.22
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.62
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide 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 (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The IUPAC name of (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (CID 57399556) is (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.
What is the SMILES notation for (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The canonical SMILES for (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c2ccccc2c1.
What is the InChIKey of (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The InChIKey is VOVWPJYRKUBSTK-JOMNFKBKSA-N. The full InChI is InChI=1S/C31H34F2N2O3/c1-37-12-4-5-20-13-21-6-2-3-7-25(21)22(14-20)18-35(24-8-9-24)30(36)27-17-34-11-10-31(27)26-16-29(33)28(32)15-23(26)19-38-31/h2-3,6-7,13-16,24,27,34H,4-5,8-12,17-19H2,1H3/t27-,31+/m1/s1.
What are the key properties of (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide has a molecular weight of 520.62 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is sourced from PubChem (CID 57399556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).