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

C32H33ClF3N3O2 — CID 142825454

IUPACN-[3-(2-chlorophenyl)propyl]-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESO=C(NCCCc1ccccc1Cl)C1=CCC2(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)CNCC1N2
InChIInChI=1S/C32H33ClF3N3O2/c33-25-8-2-1-6-22(25)7-3-17-38-31(40)24-15-16-32(20-37-19-28(24)39-32)23-11-9-21(10-12-23)5-4-18-41-30-27(35)14-13-26(34)29(30)36/h1-2,6,8-15,28,37,39H,3-5,7,16-20H2,(H,38,40)
InChIKeyOBOBKBSNGUXIPV-UHFFFAOYSA-N
MW584.08 g/mol
LogP5.60
Rot. Bonds11

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

N-[3-(2-chlorophenyl)propyl]-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 142825454) has the molecular formula C32H33ClF3N3O2 and a molecular weight of 584.08 g/mol. Its IUPAC name is N-[3-(2-chlorophenyl)propyl]-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound NameN-[3-(2-chlorophenyl)propyl]-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID142825454
Molecular FormulaC32H33ClF3N3O2
Molecular Weight584.08 g/mol
Exact Mass583.22
IUPAC NameN-[3-(2-chlorophenyl)propyl]-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESO=C(NCCCc1ccccc1Cl)C1=CCC2(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)CNCC1N2
InChIInChI=1S/C32H33ClF3N3O2/c33-25-8-2-1-6-22(25)7-3-17-38-31(40)24-15-16-32(20-37-19-28(24)39-32)23-11-9-21(10-12-23)5-4-18-41-30-27(35)14-13-26(34)29(30)36/h1-2,6,8-15,28,37,39H,3-5,7,16-20H2,(H,38,40)
InChIKeyOBOBKBSNGUXIPV-UHFFFAOYSA-N
XLogP5.60
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.08
LogP ≤ 55.60
H-Bond Donors ≤ 53
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-[3-(2-chlorophenyl)propyl]-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-[3-(2-chlorophenyl)propyl]-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 142825454) is N-[3-(2-chlorophenyl)propyl]-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-[3-(2-chlorophenyl)propyl]-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-[3-(2-chlorophenyl)propyl]-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is O=C(NCCCc1ccccc1Cl)C1=CCC2(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)CNCC1N2.
What is the InChIKey of N-[3-(2-chlorophenyl)propyl]-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is OBOBKBSNGUXIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF3N3O2/c33-25-8-2-1-6-22(25)7-3-17-38-31(40)24-15-16-32(20-37-19-28(24)39-32)23-11-9-21(10-12-23)5-4-18-41-30-27(35)14-13-26(34)29(30)36/h1-2,6,8-15,28,37,39H,3-5,7,16-20H2,(H,38,40).
What are the key properties of N-[3-(2-chlorophenyl)propyl]-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
N-[3-(2-chlorophenyl)propyl]-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 584.08 g/mol, XLogP of 5.60, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chlorophenyl)propyl]-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 142825454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).