N-[2-(4,4-dimethylcyclohexyl)ethyl]-1-[3-fluoro-5-(2-fluoro-3-propylphenyl)-2-pyridinyl]azetidin-3-imine

C27H35F2N3 — CID 134591536

IUPACN-[2-(4,4-dimethylcyclohexyl)ethyl]-1-[3-fluoro-5-(2-fluoro-3-propylphenyl)-2-pyridinyl]azetidin-3-imine
SMILESCCCc1cccc(-c2cnc(N3CC(=NCCC4CCC(C)(C)CC4)C3)c(F)c2)c1F
InChIInChI=1S/C27H35F2N3/c1-4-6-20-7-5-8-23(25(20)29)21-15-24(28)26(31-16-21)32-17-22(18-32)30-14-11-19-9-12-27(2,3)13-10-19/h5,7-8,15-16,19H,4,6,9-14,17-18H2,1-3H3
InChIKeyWBNQRYDGIYORNA-UHFFFAOYSA-N
MW439.59 g/mol
LogP6.85
Rot. Bonds7

About N-[2-(4,4-dimethylcyclohexyl)ethyl]-1-[3-fluoro-5-(2-fluoro-3-propylphenyl)-2-pyridinyl]azetidin-3-imine

N-[2-(4,4-dimethylcyclohexyl)ethyl]-1-[3-fluoro-5-(2-fluoro-3-propylphenyl)-2-pyridinyl]azetidin-3-imine (PubChem CID 134591536) has the molecular formula C27H35F2N3 and a molecular weight of 439.59 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexyl)ethyl]-1-[3-fluoro-5-(2-fluoro-3-propylphenyl)-2-pyridinyl]azetidin-3-imine.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexyl)ethyl]-1-[3-fluoro-5-(2-fluoro-3-propylphenyl)-2-pyridinyl]azetidin-3-imine
PubChem CID134591536
Molecular FormulaC27H35F2N3
Molecular Weight439.59 g/mol
Exact Mass439.28
IUPAC NameN-[2-(4,4-dimethylcyclohexyl)ethyl]-1-[3-fluoro-5-(2-fluoro-3-propylphenyl)-2-pyridinyl]azetidin-3-imine
SMILESCCCc1cccc(-c2cnc(N3CC(=NCCC4CCC(C)(C)CC4)C3)c(F)c2)c1F
InChIInChI=1S/C27H35F2N3/c1-4-6-20-7-5-8-23(25(20)29)21-15-24(28)26(31-16-21)32-17-22(18-32)30-14-11-19-9-12-27(2,3)13-10-19/h5,7-8,15-16,19H,4,6,9-14,17-18H2,1-3H3
InChIKeyWBNQRYDGIYORNA-UHFFFAOYSA-N
XLogP6.85
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.59
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexyl)ethyl]-1-[3-fluoro-5-(2-fluoro-3-propylphenyl)-2-pyridinyl]azetidin-3-imine?
The IUPAC name of N-[2-(4,4-dimethylcyclohexyl)ethyl]-1-[3-fluoro-5-(2-fluoro-3-propylphenyl)-2-pyridinyl]azetidin-3-imine (CID 134591536) is N-[2-(4,4-dimethylcyclohexyl)ethyl]-1-[3-fluoro-5-(2-fluoro-3-propylphenyl)-2-pyridinyl]azetidin-3-imine.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexyl)ethyl]-1-[3-fluoro-5-(2-fluoro-3-propylphenyl)-2-pyridinyl]azetidin-3-imine?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexyl)ethyl]-1-[3-fluoro-5-(2-fluoro-3-propylphenyl)-2-pyridinyl]azetidin-3-imine is CCCc1cccc(-c2cnc(N3CC(=NCCC4CCC(C)(C)CC4)C3)c(F)c2)c1F.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexyl)ethyl]-1-[3-fluoro-5-(2-fluoro-3-propylphenyl)-2-pyridinyl]azetidin-3-imine?
The InChIKey is WBNQRYDGIYORNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N3/c1-4-6-20-7-5-8-23(25(20)29)21-15-24(28)26(31-16-21)32-17-22(18-32)30-14-11-19-9-12-27(2,3)13-10-19/h5,7-8,15-16,19H,4,6,9-14,17-18H2,1-3H3.
What are the key properties of N-[2-(4,4-dimethylcyclohexyl)ethyl]-1-[3-fluoro-5-(2-fluoro-3-propylphenyl)-2-pyridinyl]azetidin-3-imine?
N-[2-(4,4-dimethylcyclohexyl)ethyl]-1-[3-fluoro-5-(2-fluoro-3-propylphenyl)-2-pyridinyl]azetidin-3-imine has a molecular weight of 439.59 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylcyclohexyl)ethyl]-1-[3-fluoro-5-(2-fluoro-3-propylphenyl)-2-pyridinyl]azetidin-3-imine is sourced from PubChem (CID 134591536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).