N-cyclopropyl-N-[2-(2,3-difluorophenyl)ethyl]-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C34H34F5N3O2 — CID 142825436

IUPACN-cyclopropyl-N-[2-(2,3-difluorophenyl)ethyl]-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESO=C(C1=CCC2(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)CNCC1N2)N(CCc1cccc(F)c1F)C1CC1
InChIInChI=1S/C34H34F5N3O2/c35-26-5-1-4-22(30(26)38)15-17-42(24-10-11-24)33(43)25-14-16-34(20-40-19-29(25)41-34)23-8-6-21(7-9-23)3-2-18-44-32-28(37)13-12-27(36)31(32)39/h1,4-9,12-14,24,29,40-41H,2-3,10-11,15-20H2
InChIKeySWSFMBNOKVYOSP-UHFFFAOYSA-N
MW611.66 g/mol
LogP5.71
Rot. Bonds11

About N-cyclopropyl-N-[2-(2,3-difluorophenyl)ethyl]-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

N-cyclopropyl-N-[2-(2,3-difluorophenyl)ethyl]-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 142825436) has the molecular formula C34H34F5N3O2 and a molecular weight of 611.66 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-(2,3-difluorophenyl)ethyl]-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[2-(2,3-difluorophenyl)ethyl]-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID142825436
Molecular FormulaC34H34F5N3O2
Molecular Weight611.66 g/mol
Exact Mass611.26
IUPAC NameN-cyclopropyl-N-[2-(2,3-difluorophenyl)ethyl]-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESO=C(C1=CCC2(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)CNCC1N2)N(CCc1cccc(F)c1F)C1CC1
InChIInChI=1S/C34H34F5N3O2/c35-26-5-1-4-22(30(26)38)15-17-42(24-10-11-24)33(43)25-14-16-34(20-40-19-29(25)41-34)23-8-6-21(7-9-23)3-2-18-44-32-28(37)13-12-27(36)31(32)39/h1,4-9,12-14,24,29,40-41H,2-3,10-11,15-20H2
InChIKeySWSFMBNOKVYOSP-UHFFFAOYSA-N
XLogP5.71
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.66
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-cyclopropyl-N-[2-(2,3-difluorophenyl)ethyl]-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of N-cyclopropyl-N-[2-(2,3-difluorophenyl)ethyl]-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 142825436) is N-cyclopropyl-N-[2-(2,3-difluorophenyl)ethyl]-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[2-(2,3-difluorophenyl)ethyl]-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[2-(2,3-difluorophenyl)ethyl]-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is O=C(C1=CCC2(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)CNCC1N2)N(CCc1cccc(F)c1F)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[2-(2,3-difluorophenyl)ethyl]-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is SWSFMBNOKVYOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F5N3O2/c35-26-5-1-4-22(30(26)38)15-17-42(24-10-11-24)33(43)25-14-16-34(20-40-19-29(25)41-34)23-8-6-21(7-9-23)3-2-18-44-32-28(37)13-12-27(36)31(32)39/h1,4-9,12-14,24,29,40-41H,2-3,10-11,15-20H2.
What are the key properties of N-cyclopropyl-N-[2-(2,3-difluorophenyl)ethyl]-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
N-cyclopropyl-N-[2-(2,3-difluorophenyl)ethyl]-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 611.66 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[2-(2,3-difluorophenyl)ethyl]-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 142825436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).