3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-(hydroxymethyl)-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide

C37H41ClF2N2O4 — CID 11388176

IUPAC3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-(hydroxymethyl)-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide
SMILESCOc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4cc(F)cc(F)c4Cl)cc3)CC3CC(CO)CC2N3)C2CC2)c1C
InChIInChI=1S/C37H41ClF2N2O4/c1-22-26(6-3-7-33(22)45-2)20-42(29-12-13-29)37(44)35-30(19-28-15-24(21-43)16-32(35)41-28)25-10-8-23(9-11-25)5-4-14-46-34-18-27(39)17-31(40)36(34)38/h3,6-11,17-18,24,28-29,32,41,43H,4-5,12-16,19-21H2,1-2H3
InChIKeyOKOCCYHDSRVPET-UHFFFAOYSA-N
MW651.19 g/mol
LogP7.02
Rot. Bonds12

About 3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-(hydroxymethyl)-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide

3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-(hydroxymethyl)-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide (PubChem CID 11388176) has the molecular formula C37H41ClF2N2O4 and a molecular weight of 651.19 g/mol. Its IUPAC name is 3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-(hydroxymethyl)-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide.

Molecular Properties

Compound Name3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-(hydroxymethyl)-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide
PubChem CID11388176
Molecular FormulaC37H41ClF2N2O4
Molecular Weight651.19 g/mol
Exact Mass650.27
IUPAC Name3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-(hydroxymethyl)-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide
SMILESCOc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4cc(F)cc(F)c4Cl)cc3)CC3CC(CO)CC2N3)C2CC2)c1C
InChIInChI=1S/C37H41ClF2N2O4/c1-22-26(6-3-7-33(22)45-2)20-42(29-12-13-29)37(44)35-30(19-28-15-24(21-43)16-32(35)41-28)25-10-8-23(9-11-25)5-4-14-46-34-18-27(39)17-31(40)36(34)38/h3,6-11,17-18,24,28-29,32,41,43H,4-5,12-16,19-21H2,1-2H3
InChIKeyOKOCCYHDSRVPET-UHFFFAOYSA-N
XLogP7.02
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.19
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-(hydroxymethyl)-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide?
The IUPAC name of 3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-(hydroxymethyl)-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide (CID 11388176) is 3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-(hydroxymethyl)-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide.
What is the SMILES notation for 3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-(hydroxymethyl)-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide?
The canonical SMILES for 3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-(hydroxymethyl)-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide is COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4cc(F)cc(F)c4Cl)cc3)CC3CC(CO)CC2N3)C2CC2)c1C.
What is the InChIKey of 3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-(hydroxymethyl)-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide?
The InChIKey is OKOCCYHDSRVPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClF2N2O4/c1-22-26(6-3-7-33(22)45-2)20-42(29-12-13-29)37(44)35-30(19-28-15-24(21-43)16-32(35)41-28)25-10-8-23(9-11-25)5-4-14-46-34-18-27(39)17-31(40)36(34)38/h3,6-11,17-18,24,28-29,32,41,43H,4-5,12-16,19-21H2,1-2H3.
What are the key properties of 3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-(hydroxymethyl)-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide?
3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-(hydroxymethyl)-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide has a molecular weight of 651.19 g/mol, XLogP of 7.02, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-chloro-3,5-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-7-(hydroxymethyl)-N-[(3-methoxy-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide is sourced from PubChem (CID 11388176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).