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

C36H40ClF2N3O4 — CID 11342742

IUPAC3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide
SMILESCc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CCC2N3)C2CC2)ccnc1OCCCO
InChIInChI=1S/C36H40ClF2N3O4/c1-22-25(15-16-40-35(22)46-19-3-17-43)21-42(27-10-11-27)36(44)32-28(20-26-9-14-31(32)41-26)24-7-5-23(6-8-24)4-2-18-45-34-30(39)13-12-29(38)33(34)37/h5-8,12-13,15-16,26-27,31,41,43H,2-4,9-11,14,17-21H2,1H3
InChIKeyYCJKONGTPQVKDU-UHFFFAOYSA-N
MW652.18 g/mol
LogP6.56
Rot. Bonds14

About 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-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-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide (PubChem CID 11342742) has the molecular formula C36H40ClF2N3O4 and a molecular weight of 652.18 g/mol. Its IUPAC name is 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-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-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide
PubChem CID11342742
Molecular FormulaC36H40ClF2N3O4
Molecular Weight652.18 g/mol
Exact Mass651.27
IUPAC Name3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide
SMILESCc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CCC2N3)C2CC2)ccnc1OCCCO
InChIInChI=1S/C36H40ClF2N3O4/c1-22-25(15-16-40-35(22)46-19-3-17-43)21-42(27-10-11-27)36(44)32-28(20-26-9-14-31(32)41-26)24-7-5-23(6-8-24)4-2-18-45-34-30(39)13-12-29(38)33(34)37/h5-8,12-13,15-16,26-27,31,41,43H,2-4,9-11,14,17-21H2,1H3
InChIKeyYCJKONGTPQVKDU-UHFFFAOYSA-N
XLogP6.56
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.18
LogP ≤ 56.56
H-Bond Donors ≤ 52
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'}

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

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Related Compounds

CID 11193089
CID 11193089
CID 11238856
CID 11238856
CID 11239525
CID 11239525
CID 11250463
CID 11250463
CID 11273791
CID 11273791
CID 11273867
CID 11273867
CID 11319832
CID 11319832
CID 11377397
CID 11377397
CID 11388184
CID 11388184
CID 11399600
CID 11399600
CID 11490807
CID 11490807
CID 11763784
CID 11763784

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-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-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide (CID 11342742) is 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-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-hydroxypropoxy)-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-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide is Cc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CCC2N3)C2CC2)ccnc1OCCCO.
What is the InChIKey of 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide?
The InChIKey is YCJKONGTPQVKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClF2N3O4/c1-22-25(15-16-40-35(22)46-19-3-17-43)21-42(27-10-11-27)36(44)32-28(20-26-9-14-31(32)41-26)24-7-5-23(6-8-24)4-2-18-45-34-30(39)13-12-29(38)33(34)37/h5-8,12-13,15-16,26-27,31,41,43H,2-4,9-11,14,17-21H2,1H3.
What are the key properties of 3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-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-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide has a molecular weight of 652.18 g/mol, XLogP of 6.56, 14 rotatable bonds, 2 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-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide is sourced from PubChem (CID 11342742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).