N-[2-[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine

C27H33F3N2O2 — CID 149117404

IUPACN-[2-[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine
SMILESCOc1cc(OCCNCCCF)ccc1[C@@H]1C2=C(C[C@@H](C)N1CC(F)F)c1ccccc1C2
InChIInChI=1S/C27H33F3N2O2/c1-18-14-23-21-7-4-3-6-19(21)15-24(23)27(32(18)17-26(29)30)22-9-8-20(16-25(22)33-2)34-13-12-31-11-5-10-28/h3-4,6-9,16,18,26-27,31H,5,10-15,17H2,1-2H3/t18-,27-/m1/s1
InChIKeyQYVJIKGQHQGXIW-DNOBIOAJSA-N
MW474.57 g/mol
LogP5.43
Rot. Bonds11

About N-[2-[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine

N-[2-[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine (PubChem CID 149117404) has the molecular formula C27H33F3N2O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is N-[2-[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine.

Molecular Properties

Compound NameN-[2-[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine
PubChem CID149117404
Molecular FormulaC27H33F3N2O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC NameN-[2-[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine
SMILESCOc1cc(OCCNCCCF)ccc1[C@@H]1C2=C(C[C@@H](C)N1CC(F)F)c1ccccc1C2
InChIInChI=1S/C27H33F3N2O2/c1-18-14-23-21-7-4-3-6-19(21)15-24(23)27(32(18)17-26(29)30)22-9-8-20(16-25(22)33-2)34-13-12-31-11-5-10-28/h3-4,6-9,16,18,26-27,31H,5,10-15,17H2,1-2H3/t18-,27-/m1/s1
InChIKeyQYVJIKGQHQGXIW-DNOBIOAJSA-N
XLogP5.43
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine?
The IUPAC name of N-[2-[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine (CID 149117404) is N-[2-[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine.
What is the SMILES notation for N-[2-[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine?
The canonical SMILES for N-[2-[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine is COc1cc(OCCNCCCF)ccc1[C@@H]1C2=C(C[C@@H](C)N1CC(F)F)c1ccccc1C2.
What is the InChIKey of N-[2-[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine?
The InChIKey is QYVJIKGQHQGXIW-DNOBIOAJSA-N. The full InChI is InChI=1S/C27H33F3N2O2/c1-18-14-23-21-7-4-3-6-19(21)15-24(23)27(32(18)17-26(29)30)22-9-8-20(16-25(22)33-2)34-13-12-31-11-5-10-28/h3-4,6-9,16,18,26-27,31H,5,10-15,17H2,1-2H3/t18-,27-/m1/s1.
What are the key properties of N-[2-[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine?
N-[2-[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine has a molecular weight of 474.57 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 149117404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).