5-[cyclopropylidene-[4-(3,4-difluorophenoxy)piperidin-1-yl]methyl]-N-piperidin-4-yl-1,2-dihydropyridine-2-carboxamide;ethane;molecular hydrogen

C28H40F2N4O2 — CID 144819081

IUPAC5-[cyclopropylidene-[4-(3,4-difluorophenoxy)piperidin-1-yl]methyl]-N-piperidin-4-yl-1,2-dihydropyridine-2-carboxamide;ethane;molecular hydrogen
SMILESCC.O=C(NC1CCNCC1)C1C=CC(C(=C2CC2)N2CCC(Oc3ccc(F)c(F)c3)CC2)=CN1.[H][H]
InChIInChI=1S/C26H32F2N4O2.C2H6.H2/c27-22-5-4-21(15-23(22)28)34-20-9-13-32(14-10-20)25(17-1-2-17)18-3-6-24(30-16-18)26(33)31-19-7-11-29-12-8-19;1-2;/h3-6,15-16,19-20,24,29-30H,1-2,7-14H2,(H,31,33);1-2H3;1H
InChIKeyXLHZIACYDVKVRC-UHFFFAOYSA-N
MW502.65 g/mol
LogP4.41
Rot. Bonds6

About 5-[cyclopropylidene-[4-(3,4-difluorophenoxy)piperidin-1-yl]methyl]-N-piperidin-4-yl-1,2-dihydropyridine-2-carboxamide;ethane;molecular hydrogen

5-[cyclopropylidene-[4-(3,4-difluorophenoxy)piperidin-1-yl]methyl]-N-piperidin-4-yl-1,2-dihydropyridine-2-carboxamide;ethane;molecular hydrogen (PubChem CID 144819081) has the molecular formula C28H40F2N4O2 and a molecular weight of 502.65 g/mol. Its IUPAC name is 5-[cyclopropylidene-[4-(3,4-difluorophenoxy)piperidin-1-yl]methyl]-N-piperidin-4-yl-1,2-dihydropyridine-2-carboxamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name5-[cyclopropylidene-[4-(3,4-difluorophenoxy)piperidin-1-yl]methyl]-N-piperidin-4-yl-1,2-dihydropyridine-2-carboxamide;ethane;molecular hydrogen
PubChem CID144819081
Molecular FormulaC28H40F2N4O2
Molecular Weight502.65 g/mol
Exact Mass502.31
IUPAC Name5-[cyclopropylidene-[4-(3,4-difluorophenoxy)piperidin-1-yl]methyl]-N-piperidin-4-yl-1,2-dihydropyridine-2-carboxamide;ethane;molecular hydrogen
SMILESCC.O=C(NC1CCNCC1)C1C=CC(C(=C2CC2)N2CCC(Oc3ccc(F)c(F)c3)CC2)=CN1.[H][H]
InChIInChI=1S/C26H32F2N4O2.C2H6.H2/c27-22-5-4-21(15-23(22)28)34-20-9-13-32(14-10-20)25(17-1-2-17)18-3-6-24(30-16-18)26(33)31-19-7-11-29-12-8-19;1-2;/h3-6,15-16,19-20,24,29-30H,1-2,7-14H2,(H,31,33);1-2H3;1H
InChIKeyXLHZIACYDVKVRC-UHFFFAOYSA-N
XLogP4.41
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3,4-difluorophenoxy)piperidin-1-yl]-piperazin-1-ylmethanone
CID 143176326
[4-(3,4-difluorophenoxy)piperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 84561785
4-(3,4-difluorophenoxy)-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide;molecular hydrogen
CID 156741733
4-(3,4-difluorophenoxy)azepane
CID 63904830
(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one
CID 84561806
[4-(3,4-difluorophenoxy)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 84561758
(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 84563478
tert-butyl N-[(1S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 86760587
[4-(3,4-difluorophenoxy)piperidin-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 84563464
3-(3,4-difluorophenoxy)-N-methylcyclobutan-1-amine
CID 66359079
4-[1-(3-methoxypropanoyl)piperidin-4-yl]oxy-N-pyrrolidin-3-ylbenzamide
CID 72921247
4-(3,4-difluorophenoxy)-1-piperidin-3-ylpiperidine
CID 22397449

Frequently Asked Questions

What is the IUPAC name of 5-[cyclopropylidene-[4-(3,4-difluorophenoxy)piperidin-1-yl]methyl]-N-piperidin-4-yl-1,2-dihydropyridine-2-carboxamide;ethane;molecular hydrogen?
The IUPAC name of 5-[cyclopropylidene-[4-(3,4-difluorophenoxy)piperidin-1-yl]methyl]-N-piperidin-4-yl-1,2-dihydropyridine-2-carboxamide;ethane;molecular hydrogen (CID 144819081) is 5-[cyclopropylidene-[4-(3,4-difluorophenoxy)piperidin-1-yl]methyl]-N-piperidin-4-yl-1,2-dihydropyridine-2-carboxamide;ethane;molecular hydrogen.
What is the SMILES notation for 5-[cyclopropylidene-[4-(3,4-difluorophenoxy)piperidin-1-yl]methyl]-N-piperidin-4-yl-1,2-dihydropyridine-2-carboxamide;ethane;molecular hydrogen?
The canonical SMILES for 5-[cyclopropylidene-[4-(3,4-difluorophenoxy)piperidin-1-yl]methyl]-N-piperidin-4-yl-1,2-dihydropyridine-2-carboxamide;ethane;molecular hydrogen is CC.O=C(NC1CCNCC1)C1C=CC(C(=C2CC2)N2CCC(Oc3ccc(F)c(F)c3)CC2)=CN1.[H][H].
What is the InChIKey of 5-[cyclopropylidene-[4-(3,4-difluorophenoxy)piperidin-1-yl]methyl]-N-piperidin-4-yl-1,2-dihydropyridine-2-carboxamide;ethane;molecular hydrogen?
The InChIKey is XLHZIACYDVKVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N4O2.C2H6.H2/c27-22-5-4-21(15-23(22)28)34-20-9-13-32(14-10-20)25(17-1-2-17)18-3-6-24(30-16-18)26(33)31-19-7-11-29-12-8-19;1-2;/h3-6,15-16,19-20,24,29-30H,1-2,7-14H2,(H,31,33);1-2H3;1H.
What are the key properties of 5-[cyclopropylidene-[4-(3,4-difluorophenoxy)piperidin-1-yl]methyl]-N-piperidin-4-yl-1,2-dihydropyridine-2-carboxamide;ethane;molecular hydrogen?
5-[cyclopropylidene-[4-(3,4-difluorophenoxy)piperidin-1-yl]methyl]-N-piperidin-4-yl-1,2-dihydropyridine-2-carboxamide;ethane;molecular hydrogen has a molecular weight of 502.65 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopropylidene-[4-(3,4-difluorophenoxy)piperidin-1-yl]methyl]-N-piperidin-4-yl-1,2-dihydropyridine-2-carboxamide;ethane;molecular hydrogen is sourced from PubChem (CID 144819081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).