tert-butyl 4-methylpiperazine-1-carboxylate;1-(3-isocyano-2-pyridinyl)-4-methylpiperazine;1-methyl-4-(4-methyl-2-pyridinyl)piperazine;1-(4-methylpiperazin-1-yl)ethanone;1-methyl-4-(pyridin-2-ylmethyl)piperazine;1-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine

C61H96F3N17O3 — CID 159373584

IUPACtert-butyl 4-methylpiperazine-1-carboxylate;1-(3-isocyano-2-pyridinyl)-4-methylpiperazine;1-methyl-4-(4-methyl-2-pyridinyl)piperazine;1-(4-methylpiperazin-1-yl)ethanone;1-methyl-4-(pyridin-2-ylmethyl)piperazine;1-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC(=O)N1CCN(C)CC1.CN1CCN(C(=O)OC(C)(C)C)CC1.CN1CCN(Cc2ccccn2)CC1.CN1CCN(c2ncccc2C(F)(F)F)CC1.Cc1ccnc(N2CCN(C)CC2)c1.[C-]#[N+]c1cccnc1N1CCN(C)CC1
InChIInChI=1S/C11H14F3N3.C11H14N4.2C11H17N3.C10H20N2O2.C7H14N2O/c1-16-5-7-17(8-6-16)10-9(11(12,13)14)3-2-4-15-10;1-12-10-4-3-5-13-11(10)15-8-6-14(2)7-9-15;1-10-3-4-12-11(9-10)14-7-5-13(2)6-8-14;1-13-6-8-14(9-7-13)10-11-4-2-3-5-12-11;1-10(2,3)14-9(13)12-7-5-11(4)6-8-12;1-7(10)9-5-3-8(2)4-6-9/h2-4H,5-8H2,1H3;3-5H,6-9H2,2H3;3-4,9H,5-8H2,1-2H3;2-5H,6-10H2,1H3;5-8H2,1-4H3;3-6H2,1-2H3
InChIKeyLKAQEWDZUGYRHN-UHFFFAOYSA-N
MW1172.55 g/mol
LogP6.16
Rot. Bonds5

About tert-butyl 4-methylpiperazine-1-carboxylate;1-(3-isocyano-2-pyridinyl)-4-methylpiperazine;1-methyl-4-(4-methyl-2-pyridinyl)piperazine;1-(4-methylpiperazin-1-yl)ethanone;1-methyl-4-(pyridin-2-ylmethyl)piperazine;1-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine

tert-butyl 4-methylpiperazine-1-carboxylate;1-(3-isocyano-2-pyridinyl)-4-methylpiperazine;1-methyl-4-(4-methyl-2-pyridinyl)piperazine;1-(4-methylpiperazin-1-yl)ethanone;1-methyl-4-(pyridin-2-ylmethyl)piperazine;1-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 159373584) has the molecular formula C61H96F3N17O3 and a molecular weight of 1172.55 g/mol. Its IUPAC name is tert-butyl 4-methylpiperazine-1-carboxylate;1-(3-isocyano-2-pyridinyl)-4-methylpiperazine;1-methyl-4-(4-methyl-2-pyridinyl)piperazine;1-(4-methylpiperazin-1-yl)ethanone;1-methyl-4-(pyridin-2-ylmethyl)piperazine;1-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Nametert-butyl 4-methylpiperazine-1-carboxylate;1-(3-isocyano-2-pyridinyl)-4-methylpiperazine;1-methyl-4-(4-methyl-2-pyridinyl)piperazine;1-(4-methylpiperazin-1-yl)ethanone;1-methyl-4-(pyridin-2-ylmethyl)piperazine;1-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID159373584
Molecular FormulaC61H96F3N17O3
Molecular Weight1172.55 g/mol
Exact Mass1171.78
IUPAC Nametert-butyl 4-methylpiperazine-1-carboxylate;1-(3-isocyano-2-pyridinyl)-4-methylpiperazine;1-methyl-4-(4-methyl-2-pyridinyl)piperazine;1-(4-methylpiperazin-1-yl)ethanone;1-methyl-4-(pyridin-2-ylmethyl)piperazine;1-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC(=O)N1CCN(C)CC1.CN1CCN(C(=O)OC(C)(C)C)CC1.CN1CCN(Cc2ccccn2)CC1.CN1CCN(c2ncccc2C(F)(F)F)CC1.Cc1ccnc(N2CCN(C)CC2)c1.[C-]#[N+]c1cccnc1N1CCN(C)CC1
InChIInChI=1S/C11H14F3N3.C11H14N4.2C11H17N3.C10H20N2O2.C7H14N2O/c1-16-5-7-17(8-6-16)10-9(11(12,13)14)3-2-4-15-10;1-12-10-4-3-5-13-11(10)15-8-6-14(2)7-9-15;1-10-3-4-12-11(9-10)14-7-5-13(2)6-8-14;1-13-6-8-14(9-7-13)10-11-4-2-3-5-12-11;1-10(2,3)14-9(13)12-7-5-11(4)6-8-12;1-7(10)9-5-3-8(2)4-6-9/h2-4H,5-8H2,1H3;3-5H,6-9H2,2H3;3-4,9H,5-8H2,1-2H3;2-5H,6-10H2,1H3;5-8H2,1-4H3;3-6H2,1-2H3
InChIKeyLKAQEWDZUGYRHN-UHFFFAOYSA-N
XLogP6.16
TPSA138.17 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001172.55
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze tert-butyl 4-methylpiperazine-1-carboxylate;1-(3-isocyano-2-pyridinyl)-4-methylpiperazine;1-methyl-4-(4-methyl-2-pyridinyl)piperazine;1-(4-methylpiperazin-1-yl)ethanone;1-methyl-4-(pyridin-2-ylmethyl)piperazine;1-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-9-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
CID 89589905
tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate
CID 119098905
Tert-butyl 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 119098907
Tert-butyl 4-[6-[2-(cyclohexylamino)pyridin-4-yl]-4-(difluoromethyl)pyridin-2-yl]piperazine-1-carboxylate
CID 46900075
ethyl N-[2-(4,4-difluoropiperidin-1-yl)-6-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-methylpyridin-3-yl]carbamate
CID 49763764
Tert-butyl 4-[4-(4-fluoro-3-methylphenyl)-6-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 57761445
Tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 58229626
Tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 58229770
tert-butyl 7-[1,1-difluoro-2-[[6-[(2-methylpropan-2-yl)oxycarbonyl-(2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 58230706
4-{4-[6-(6-Trifluoromethyl-pyridin-3-ylamino)-pyridin-3-yl]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 66615916
Tert-butyl 4-[3-[6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]phenyl]piperazine-1-carboxylate
CID 66836727
Tert-butyl 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]piperazine-1-carboxylate
CID 67128158

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methylpiperazine-1-carboxylate;1-(3-isocyano-2-pyridinyl)-4-methylpiperazine;1-methyl-4-(4-methyl-2-pyridinyl)piperazine;1-(4-methylpiperazin-1-yl)ethanone;1-methyl-4-(pyridin-2-ylmethyl)piperazine;1-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of tert-butyl 4-methylpiperazine-1-carboxylate;1-(3-isocyano-2-pyridinyl)-4-methylpiperazine;1-methyl-4-(4-methyl-2-pyridinyl)piperazine;1-(4-methylpiperazin-1-yl)ethanone;1-methyl-4-(pyridin-2-ylmethyl)piperazine;1-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine (CID 159373584) is tert-butyl 4-methylpiperazine-1-carboxylate;1-(3-isocyano-2-pyridinyl)-4-methylpiperazine;1-methyl-4-(4-methyl-2-pyridinyl)piperazine;1-(4-methylpiperazin-1-yl)ethanone;1-methyl-4-(pyridin-2-ylmethyl)piperazine;1-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for tert-butyl 4-methylpiperazine-1-carboxylate;1-(3-isocyano-2-pyridinyl)-4-methylpiperazine;1-methyl-4-(4-methyl-2-pyridinyl)piperazine;1-(4-methylpiperazin-1-yl)ethanone;1-methyl-4-(pyridin-2-ylmethyl)piperazine;1-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for tert-butyl 4-methylpiperazine-1-carboxylate;1-(3-isocyano-2-pyridinyl)-4-methylpiperazine;1-methyl-4-(4-methyl-2-pyridinyl)piperazine;1-(4-methylpiperazin-1-yl)ethanone;1-methyl-4-(pyridin-2-ylmethyl)piperazine;1-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine is CC(=O)N1CCN(C)CC1.CN1CCN(C(=O)OC(C)(C)C)CC1.CN1CCN(Cc2ccccn2)CC1.CN1CCN(c2ncccc2C(F)(F)F)CC1.Cc1ccnc(N2CCN(C)CC2)c1.[C-]#[N+]c1cccnc1N1CCN(C)CC1.
What is the InChIKey of tert-butyl 4-methylpiperazine-1-carboxylate;1-(3-isocyano-2-pyridinyl)-4-methylpiperazine;1-methyl-4-(4-methyl-2-pyridinyl)piperazine;1-(4-methylpiperazin-1-yl)ethanone;1-methyl-4-(pyridin-2-ylmethyl)piperazine;1-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is LKAQEWDZUGYRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3.C11H14N4.2C11H17N3.C10H20N2O2.C7H14N2O/c1-16-5-7-17(8-6-16)10-9(11(12,13)14)3-2-4-15-10;1-12-10-4-3-5-13-11(10)15-8-6-14(2)7-9-15;1-10-3-4-12-11(9-10)14-7-5-13(2)6-8-14;1-13-6-8-14(9-7-13)10-11-4-2-3-5-12-11;1-10(2,3)14-9(13)12-7-5-11(4)6-8-12;1-7(10)9-5-3-8(2)4-6-9/h2-4H,5-8H2,1H3;3-5H,6-9H2,2H3;3-4,9H,5-8H2,1-2H3;2-5H,6-10H2,1H3;5-8H2,1-4H3;3-6H2,1-2H3.
What are the key properties of tert-butyl 4-methylpiperazine-1-carboxylate;1-(3-isocyano-2-pyridinyl)-4-methylpiperazine;1-methyl-4-(4-methyl-2-pyridinyl)piperazine;1-(4-methylpiperazin-1-yl)ethanone;1-methyl-4-(pyridin-2-ylmethyl)piperazine;1-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
tert-butyl 4-methylpiperazine-1-carboxylate;1-(3-isocyano-2-pyridinyl)-4-methylpiperazine;1-methyl-4-(4-methyl-2-pyridinyl)piperazine;1-(4-methylpiperazin-1-yl)ethanone;1-methyl-4-(pyridin-2-ylmethyl)piperazine;1-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 1172.55 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methylpiperazine-1-carboxylate;1-(3-isocyano-2-pyridinyl)-4-methylpiperazine;1-methyl-4-(4-methyl-2-pyridinyl)piperazine;1-(4-methylpiperazin-1-yl)ethanone;1-methyl-4-(pyridin-2-ylmethyl)piperazine;1-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 159373584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).