tert-butyl 4-(3,3-difluoro-4-methylpiperidin-1-yl)piperidine-1-carboxylate;4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-indole

C29H47F2N5O2 — CID 176558257

IUPACtert-butyl 4-(3,3-difluoro-4-methylpiperidin-1-yl)piperidine-1-carboxylate;4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-indole
SMILESCC1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)CC1(F)F.CN1CCN(c2cccc3c2CCN3)CC1
InChIInChI=1S/C16H28F2N2O2.C13H19N3/c1-12-5-8-20(11-16(12,17)18)13-6-9-19(10-7-13)14(21)22-15(2,3)4;1-15-7-9-16(10-8-15)13-4-2-3-12-11(13)5-6-14-12/h12-13H,5-11H2,1-4H3;2-4,14H,5-10H2,1H3
InChIKeyKHCCWFSZXCAAOJ-UHFFFAOYSA-N
MW535.72 g/mol
LogP4.77
Rot. Bonds2

About tert-butyl 4-(3,3-difluoro-4-methylpiperidin-1-yl)piperidine-1-carboxylate;4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-indole

tert-butyl 4-(3,3-difluoro-4-methylpiperidin-1-yl)piperidine-1-carboxylate;4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-indole (PubChem CID 176558257) has the molecular formula C29H47F2N5O2 and a molecular weight of 535.72 g/mol. Its IUPAC name is tert-butyl 4-(3,3-difluoro-4-methylpiperidin-1-yl)piperidine-1-carboxylate;4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-indole.

Molecular Properties

Compound Nametert-butyl 4-(3,3-difluoro-4-methylpiperidin-1-yl)piperidine-1-carboxylate;4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-indole
PubChem CID176558257
Molecular FormulaC29H47F2N5O2
Molecular Weight535.72 g/mol
Exact Mass535.37
IUPAC Nametert-butyl 4-(3,3-difluoro-4-methylpiperidin-1-yl)piperidine-1-carboxylate;4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-indole
SMILESCC1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)CC1(F)F.CN1CCN(c2cccc3c2CCN3)CC1
InChIInChI=1S/C16H28F2N2O2.C13H19N3/c1-12-5-8-20(11-16(12,17)18)13-6-9-19(10-7-13)14(21)22-15(2,3)4;1-15-7-9-16(10-8-15)13-4-2-3-12-11(13)5-6-14-12/h12-13H,5-11H2,1-4H3;2-4,14H,5-10H2,1H3
InChIKeyKHCCWFSZXCAAOJ-UHFFFAOYSA-N
XLogP4.77
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.72
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[1-(1,2,3,4-tetrahydroquinolin-5-yl)piperidin-4-yl]oxypiperidine-1-carboxylate;piperidine-2,6-dione
CID 170614792
tert-butyl 2-[4-(2,3-dihydro-1H-indol-4-yl)piperazin-1-yl]acetate
CID 170625428
tert-butyl 4-(2-hydroxy-2,3-dihydrobenzimidazol-1-yl)piperidine-1-carboxylate
CID 126544996
tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperazine-1-carboxylate
CID 21070954
tert-butyl 4-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)piperazine-1-carboxylate
CID 69420021
4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 170159245
benzyl 4-(2,3-dihydro-1H-indol-4-yl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 170160254
tert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate
CID 155109001
tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-quinolin-5-yl]oxy]piperidin-1-yl]piperidine-1-carboxylate
CID 170450016
tert-butyl (4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepane-1-carboxylate
CID 166011978
tert-butyl 4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 169092669
tert-butyl 4-(5-oxo-1H-pyrazol-2-yl)piperidine-1-carboxylate
CID 164914870

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,3-difluoro-4-methylpiperidin-1-yl)piperidine-1-carboxylate;4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-indole?
The IUPAC name of tert-butyl 4-(3,3-difluoro-4-methylpiperidin-1-yl)piperidine-1-carboxylate;4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-indole (CID 176558257) is tert-butyl 4-(3,3-difluoro-4-methylpiperidin-1-yl)piperidine-1-carboxylate;4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-indole.
What is the SMILES notation for tert-butyl 4-(3,3-difluoro-4-methylpiperidin-1-yl)piperidine-1-carboxylate;4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-indole?
The canonical SMILES for tert-butyl 4-(3,3-difluoro-4-methylpiperidin-1-yl)piperidine-1-carboxylate;4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-indole is CC1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)CC1(F)F.CN1CCN(c2cccc3c2CCN3)CC1.
What is the InChIKey of tert-butyl 4-(3,3-difluoro-4-methylpiperidin-1-yl)piperidine-1-carboxylate;4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-indole?
The InChIKey is KHCCWFSZXCAAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F2N2O2.C13H19N3/c1-12-5-8-20(11-16(12,17)18)13-6-9-19(10-7-13)14(21)22-15(2,3)4;1-15-7-9-16(10-8-15)13-4-2-3-12-11(13)5-6-14-12/h12-13H,5-11H2,1-4H3;2-4,14H,5-10H2,1H3.
What are the key properties of tert-butyl 4-(3,3-difluoro-4-methylpiperidin-1-yl)piperidine-1-carboxylate;4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-indole?
tert-butyl 4-(3,3-difluoro-4-methylpiperidin-1-yl)piperidine-1-carboxylate;4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-indole has a molecular weight of 535.72 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,3-difluoro-4-methylpiperidin-1-yl)piperidine-1-carboxylate;4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-indole is sourced from PubChem (CID 176558257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).