3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide

C37H42ClF2N3O4 — CID 11490807

IUPAC3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide
SMILESCOCCCOc1nccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CCC2N3)C2CC2)c1C
InChIInChI=1S/C37H42ClF2N3O4/c1-23-26(16-17-41-36(23)47-20-4-18-45-2)22-43(28-11-12-28)37(44)33-29(21-27-10-15-32(33)42-27)25-8-6-24(7-9-25)5-3-19-46-35-31(40)14-13-30(39)34(35)38/h6-9,13-14,16-17,27-28,32,42H,3-5,10-12,15,18-22H2,1-2H3
InChIKeyUDRVSRWUHYHKMF-UHFFFAOYSA-N
MW666.21 g/mol
LogP7.22
Rot. Bonds15

About 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide

3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide (PubChem CID 11490807) has the molecular formula C37H42ClF2N3O4 and a molecular weight of 666.21 g/mol. Its IUPAC name is 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide.

Molecular Properties

Compound Name3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide
PubChem CID11490807
Molecular FormulaC37H42ClF2N3O4
Molecular Weight666.21 g/mol
Exact Mass665.28
IUPAC Name3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide
SMILESCOCCCOc1nccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CCC2N3)C2CC2)c1C
InChIInChI=1S/C37H42ClF2N3O4/c1-23-26(16-17-41-36(23)47-20-4-18-45-2)22-43(28-11-12-28)37(44)33-29(21-27-10-15-32(33)42-27)25-8-6-24(7-9-25)5-3-19-46-35-31(40)14-13-30(39)34(35)38/h6-9,13-14,16-17,27-28,32,42H,3-5,10-12,15,18-22H2,1-2H3
InChIKeyUDRVSRWUHYHKMF-UHFFFAOYSA-N
XLogP7.22
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.21
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide?
The IUPAC name of 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide (CID 11490807) is 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide.
What is the SMILES notation for 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide?
The canonical SMILES for 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide is COCCCOc1nccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CCC2N3)C2CC2)c1C.
What is the InChIKey of 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide?
The InChIKey is UDRVSRWUHYHKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClF2N3O4/c1-23-26(16-17-41-36(23)47-20-4-18-45-2)22-43(28-11-12-28)37(44)33-29(21-27-10-15-32(33)42-27)25-8-6-24(7-9-25)5-3-19-46-35-31(40)14-13-30(39)34(35)38/h6-9,13-14,16-17,27-28,32,42H,3-5,10-12,15,18-22H2,1-2H3.
What are the key properties of 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide?
3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide has a molecular weight of 666.21 g/mol, XLogP of 7.22, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-methoxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide is sourced from PubChem (CID 11490807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).