[2-(5-methyl-2-pyridinyl)cyclopropyl]methyl 2-(4,4-difluorocyclohexyl)-N-prop-1-en-2-ylbut-2-enimidate

C23H30F2N2O — CID 123576437

IUPAC[2-(5-methyl-2-pyridinyl)cyclopropyl]methyl 2-(4,4-difluorocyclohexyl)-N-prop-1-en-2-ylbut-2-enimidate
SMILESC=C(C)/N=C(\OCC1CC1c1ccc(C)cn1)C(=CC)C1CCC(F)(F)CC1
InChIInChI=1S/C23H30F2N2O/c1-5-19(17-8-10-23(24,25)11-9-17)22(27-15(2)3)28-14-18-12-20(18)21-7-6-16(4)13-26-21/h5-7,13,17-18,20H,2,8-12,14H2,1,3-4H3/b19-5?,27-22-
InChIKeyPEXWRLAAYQOMSJ-ZUGBSSDWSA-N
MW388.50 g/mol
LogP6.21
Rot. Bonds6

About [2-(5-methyl-2-pyridinyl)cyclopropyl]methyl 2-(4,4-difluorocyclohexyl)-N-prop-1-en-2-ylbut-2-enimidate

[2-(5-methyl-2-pyridinyl)cyclopropyl]methyl 2-(4,4-difluorocyclohexyl)-N-prop-1-en-2-ylbut-2-enimidate (PubChem CID 123576437) has the molecular formula C23H30F2N2O and a molecular weight of 388.50 g/mol. Its IUPAC name is [2-(5-methyl-2-pyridinyl)cyclopropyl]methyl 2-(4,4-difluorocyclohexyl)-N-prop-1-en-2-ylbut-2-enimidate.

Molecular Properties

Compound Name[2-(5-methyl-2-pyridinyl)cyclopropyl]methyl 2-(4,4-difluorocyclohexyl)-N-prop-1-en-2-ylbut-2-enimidate
PubChem CID123576437
Molecular FormulaC23H30F2N2O
Molecular Weight388.50 g/mol
Exact Mass388.23
IUPAC Name[2-(5-methyl-2-pyridinyl)cyclopropyl]methyl 2-(4,4-difluorocyclohexyl)-N-prop-1-en-2-ylbut-2-enimidate
SMILESC=C(C)/N=C(\OCC1CC1c1ccc(C)cn1)C(=CC)C1CCC(F)(F)CC1
InChIInChI=1S/C23H30F2N2O/c1-5-19(17-8-10-23(24,25)11-9-17)22(27-15(2)3)28-14-18-12-20(18)21-7-6-16(4)13-26-21/h5-7,13,17-18,20H,2,8-12,14H2,1,3-4H3/b19-5?,27-22-
InChIKeyPEXWRLAAYQOMSJ-ZUGBSSDWSA-N
XLogP6.21
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.50
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(5-methyl-2-pyridinyl)cyclopropyl]methyl 2-(4,4-difluorocyclohexyl)-N-prop-1-en-2-ylbut-2-enimidate?
The IUPAC name of [2-(5-methyl-2-pyridinyl)cyclopropyl]methyl 2-(4,4-difluorocyclohexyl)-N-prop-1-en-2-ylbut-2-enimidate (CID 123576437) is [2-(5-methyl-2-pyridinyl)cyclopropyl]methyl 2-(4,4-difluorocyclohexyl)-N-prop-1-en-2-ylbut-2-enimidate.
What is the SMILES notation for [2-(5-methyl-2-pyridinyl)cyclopropyl]methyl 2-(4,4-difluorocyclohexyl)-N-prop-1-en-2-ylbut-2-enimidate?
The canonical SMILES for [2-(5-methyl-2-pyridinyl)cyclopropyl]methyl 2-(4,4-difluorocyclohexyl)-N-prop-1-en-2-ylbut-2-enimidate is C=C(C)/N=C(\OCC1CC1c1ccc(C)cn1)C(=CC)C1CCC(F)(F)CC1.
What is the InChIKey of [2-(5-methyl-2-pyridinyl)cyclopropyl]methyl 2-(4,4-difluorocyclohexyl)-N-prop-1-en-2-ylbut-2-enimidate?
The InChIKey is PEXWRLAAYQOMSJ-ZUGBSSDWSA-N. The full InChI is InChI=1S/C23H30F2N2O/c1-5-19(17-8-10-23(24,25)11-9-17)22(27-15(2)3)28-14-18-12-20(18)21-7-6-16(4)13-26-21/h5-7,13,17-18,20H,2,8-12,14H2,1,3-4H3/b19-5?,27-22-.
What are the key properties of [2-(5-methyl-2-pyridinyl)cyclopropyl]methyl 2-(4,4-difluorocyclohexyl)-N-prop-1-en-2-ylbut-2-enimidate?
[2-(5-methyl-2-pyridinyl)cyclopropyl]methyl 2-(4,4-difluorocyclohexyl)-N-prop-1-en-2-ylbut-2-enimidate has a molecular weight of 388.50 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methyl-2-pyridinyl)cyclopropyl]methyl 2-(4,4-difluorocyclohexyl)-N-prop-1-en-2-ylbut-2-enimidate is sourced from PubChem (CID 123576437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).