(4Z,5E)-5-ethylidene-4-[2-(4-ethyl-3-methyl-2-propyl-2,3-dihydropyridin-5-yl)prop-2-enylidene]-N-[1-[4-(fluoromethyl)-1-(2-methylpropyl)piperidin-4-yl]ethenyl]pyridin-2-amine;1-fluorobutane

C37H58F2N4 — CID 142583877

IUPAC(4Z,5E)-5-ethylidene-4-[2-(4-ethyl-3-methyl-2-propyl-2,3-dihydropyridin-5-yl)prop-2-enylidene]-N-[1-[4-(fluoromethyl)-1-(2-methylpropyl)piperidin-4-yl]ethenyl]pyridin-2-amine;1-fluorobutane
SMILESC=C(/C=c1/cc(NC(=C)C2(CF)CCN(CC(C)C)CC2)nc/c1=C/C)C1=C(CC)C(C)C(CCC)N=C1.CCCCF
InChIInChI=1S/C33H49FN4.C4H9F/c1-9-12-31-25(7)29(11-3)30(20-35-31)24(6)17-28-18-32(36-19-27(28)10-2)37-26(8)33(22-34)13-15-38(16-14-33)21-23(4)5;1-2-3-4-5/h10,17-20,23,25,31,37H,6,8-9,11-16,21-22H2,1-5,7H3;2-4H2,1H3/b27-10-,28-17-;
InChIKeyFMDIMILRIPJODT-NDNJDUFISA-N
MW596.90 g/mol
LogP8.20
Rot. Bonds13

About (4Z,5E)-5-ethylidene-4-[2-(4-ethyl-3-methyl-2-propyl-2,3-dihydropyridin-5-yl)prop-2-enylidene]-N-[1-[4-(fluoromethyl)-1-(2-methylpropyl)piperidin-4-yl]ethenyl]pyridin-2-amine;1-fluorobutane

(4Z,5E)-5-ethylidene-4-[2-(4-ethyl-3-methyl-2-propyl-2,3-dihydropyridin-5-yl)prop-2-enylidene]-N-[1-[4-(fluoromethyl)-1-(2-methylpropyl)piperidin-4-yl]ethenyl]pyridin-2-amine;1-fluorobutane (PubChem CID 142583877) has the molecular formula C37H58F2N4 and a molecular weight of 596.90 g/mol. Its IUPAC name is (4Z,5E)-5-ethylidene-4-[2-(4-ethyl-3-methyl-2-propyl-2,3-dihydropyridin-5-yl)prop-2-enylidene]-N-[1-[4-(fluoromethyl)-1-(2-methylpropyl)piperidin-4-yl]ethenyl]pyridin-2-amine;1-fluorobutane.

Molecular Properties

Compound Name(4Z,5E)-5-ethylidene-4-[2-(4-ethyl-3-methyl-2-propyl-2,3-dihydropyridin-5-yl)prop-2-enylidene]-N-[1-[4-(fluoromethyl)-1-(2-methylpropyl)piperidin-4-yl]ethenyl]pyridin-2-amine;1-fluorobutane
PubChem CID142583877
Molecular FormulaC37H58F2N4
Molecular Weight596.90 g/mol
Exact Mass596.46
IUPAC Name(4Z,5E)-5-ethylidene-4-[2-(4-ethyl-3-methyl-2-propyl-2,3-dihydropyridin-5-yl)prop-2-enylidene]-N-[1-[4-(fluoromethyl)-1-(2-methylpropyl)piperidin-4-yl]ethenyl]pyridin-2-amine;1-fluorobutane
SMILESC=C(/C=c1/cc(NC(=C)C2(CF)CCN(CC(C)C)CC2)nc/c1=C/C)C1=C(CC)C(C)C(CCC)N=C1.CCCCF
InChIInChI=1S/C33H49FN4.C4H9F/c1-9-12-31-25(7)29(11-3)30(20-35-31)24(6)17-28-18-32(36-19-27(28)10-2)37-26(8)33(22-34)13-15-38(16-14-33)21-23(4)5;1-2-3-4-5/h10,17-20,23,25,31,37H,6,8-9,11-16,21-22H2,1-5,7H3;2-4H2,1H3/b27-10-,28-17-;
InChIKeyFMDIMILRIPJODT-NDNJDUFISA-N
XLogP8.20
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.90
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4Z,5E)-5-ethylidene-4-[2-(4-ethyl-3-methyl-2-propyl-2,3-dihydropyridin-5-yl)prop-2-enylidene]-N-[1-[4-(fluoromethyl)-1-(2-methylpropyl)piperidin-4-yl]ethenyl]pyridin-2-amine;1-fluorobutane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z,5E)-5-ethylidene-4-[2-(4-ethyl-3-methyl-2-propyl-2,3-dihydropyridin-5-yl)prop-2-enylidene]-N-[1-[4-(fluoromethyl)-1-(2-methylpropyl)piperidin-4-yl]ethenyl]pyridin-2-amine;1-fluorobutane?
The IUPAC name of (4Z,5E)-5-ethylidene-4-[2-(4-ethyl-3-methyl-2-propyl-2,3-dihydropyridin-5-yl)prop-2-enylidene]-N-[1-[4-(fluoromethyl)-1-(2-methylpropyl)piperidin-4-yl]ethenyl]pyridin-2-amine;1-fluorobutane (CID 142583877) is (4Z,5E)-5-ethylidene-4-[2-(4-ethyl-3-methyl-2-propyl-2,3-dihydropyridin-5-yl)prop-2-enylidene]-N-[1-[4-(fluoromethyl)-1-(2-methylpropyl)piperidin-4-yl]ethenyl]pyridin-2-amine;1-fluorobutane.
What is the SMILES notation for (4Z,5E)-5-ethylidene-4-[2-(4-ethyl-3-methyl-2-propyl-2,3-dihydropyridin-5-yl)prop-2-enylidene]-N-[1-[4-(fluoromethyl)-1-(2-methylpropyl)piperidin-4-yl]ethenyl]pyridin-2-amine;1-fluorobutane?
The canonical SMILES for (4Z,5E)-5-ethylidene-4-[2-(4-ethyl-3-methyl-2-propyl-2,3-dihydropyridin-5-yl)prop-2-enylidene]-N-[1-[4-(fluoromethyl)-1-(2-methylpropyl)piperidin-4-yl]ethenyl]pyridin-2-amine;1-fluorobutane is C=C(/C=c1/cc(NC(=C)C2(CF)CCN(CC(C)C)CC2)nc/c1=C/C)C1=C(CC)C(C)C(CCC)N=C1.CCCCF.
What is the InChIKey of (4Z,5E)-5-ethylidene-4-[2-(4-ethyl-3-methyl-2-propyl-2,3-dihydropyridin-5-yl)prop-2-enylidene]-N-[1-[4-(fluoromethyl)-1-(2-methylpropyl)piperidin-4-yl]ethenyl]pyridin-2-amine;1-fluorobutane?
The InChIKey is FMDIMILRIPJODT-NDNJDUFISA-N. The full InChI is InChI=1S/C33H49FN4.C4H9F/c1-9-12-31-25(7)29(11-3)30(20-35-31)24(6)17-28-18-32(36-19-27(28)10-2)37-26(8)33(22-34)13-15-38(16-14-33)21-23(4)5;1-2-3-4-5/h10,17-20,23,25,31,37H,6,8-9,11-16,21-22H2,1-5,7H3;2-4H2,1H3/b27-10-,28-17-;.
What are the key properties of (4Z,5E)-5-ethylidene-4-[2-(4-ethyl-3-methyl-2-propyl-2,3-dihydropyridin-5-yl)prop-2-enylidene]-N-[1-[4-(fluoromethyl)-1-(2-methylpropyl)piperidin-4-yl]ethenyl]pyridin-2-amine;1-fluorobutane?
(4Z,5E)-5-ethylidene-4-[2-(4-ethyl-3-methyl-2-propyl-2,3-dihydropyridin-5-yl)prop-2-enylidene]-N-[1-[4-(fluoromethyl)-1-(2-methylpropyl)piperidin-4-yl]ethenyl]pyridin-2-amine;1-fluorobutane has a molecular weight of 596.90 g/mol, XLogP of 8.20, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5E)-5-ethylidene-4-[2-(4-ethyl-3-methyl-2-propyl-2,3-dihydropyridin-5-yl)prop-2-enylidene]-N-[1-[4-(fluoromethyl)-1-(2-methylpropyl)piperidin-4-yl]ethenyl]pyridin-2-amine;1-fluorobutane is sourced from PubChem (CID 142583877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).