tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine

C39H48F2N6O2 — CID 160655586

IUPACtert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine
SMILESCc1cccc(-c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)n1.Cc1cccc(-c2ccc(CN3CCNCC3)c(F)c2)n1
InChIInChI=1S/C22H28FN3O2.C17H20FN3/c1-16-6-5-7-20(24-16)17-8-9-18(19(23)14-17)15-25-10-12-26(13-11-25)21(27)28-22(2,3)4;1-13-3-2-4-17(20-13)14-5-6-15(16(18)11-14)12-21-9-7-19-8-10-21/h5-9,14H,10-13,15H2,1-4H3;2-6,11,19H,7-10,12H2,1H3
InChIKeyRKZOUUQLUPLILJ-UHFFFAOYSA-N
MW670.85 g/mol
LogP6.85
Rot. Bonds6

About tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine

tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine (PubChem CID 160655586) has the molecular formula C39H48F2N6O2 and a molecular weight of 670.85 g/mol. Its IUPAC name is tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Nametert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine
PubChem CID160655586
Molecular FormulaC39H48F2N6O2
Molecular Weight670.85 g/mol
Exact Mass670.38
IUPAC Nametert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine
SMILESCc1cccc(-c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)n1.Cc1cccc(-c2ccc(CN3CCNCC3)c(F)c2)n1
InChIInChI=1S/C22H28FN3O2.C17H20FN3/c1-16-6-5-7-20(24-16)17-8-9-18(19(23)14-17)15-25-10-12-26(13-11-25)21(27)28-22(2,3)4;1-13-3-2-4-17(20-13)14-5-6-15(16(18)11-14)12-21-9-7-19-8-10-21/h5-9,14H,10-13,15H2,1-4H3;2-6,11,19H,7-10,12H2,1H3
InChIKeyRKZOUUQLUPLILJ-UHFFFAOYSA-N
XLogP6.85
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.85
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

Tert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methylamino]ethyl]piperazine-1-carboxylate
CID 155516124
Tert-butyl 4-[3-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]amino]-3-oxopropyl]piperazine-1-carboxylate
CID 155518768
Tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 58793939
Tert-butyl 4-[[3-(1-aminoethyl)-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate
CID 66633024
(S)-tert-butyl 4-((3-(1-aminoethyl)-7-fluoroquinolin-2-yl)methyl)piperazine-1-carboxylate
CID 66633025
[1-[6-(2,4-Difluorophenyl)-2-pyridinyl]-2-methylpropan-2-yl] piperazine-1-carboxylate
CID 69015260
[1-[6-(2,3-Difluorophenyl)-2-pyridinyl]-2-methylpropan-2-yl] piperazine-1-carboxylate
CID 69019041
2,2,2-trifluoro-N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide
CID 87269684
tert-butyl N,N-bis[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate
CID 87915022
Tert-butyl 4-[[2-fluoro-4-(6-methylpyridin-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 89676970
2-Fluoro-3-methyl-2-[4-(6-methyl-2-pyridinyl)phenyl]piperazine-1-carboxylic acid
CID 89811156
tert-butyl N-[(3S,5R)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
CID 124100656

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine?
The IUPAC name of tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine (CID 160655586) is tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine.
What is the SMILES notation for tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine?
The canonical SMILES for tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine is Cc1cccc(-c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)n1.Cc1cccc(-c2ccc(CN3CCNCC3)c(F)c2)n1.
What is the InChIKey of tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine?
The InChIKey is RKZOUUQLUPLILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2.C17H20FN3/c1-16-6-5-7-20(24-16)17-8-9-18(19(23)14-17)15-25-10-12-26(13-11-25)21(27)28-22(2,3)4;1-13-3-2-4-17(20-13)14-5-6-15(16(18)11-14)12-21-9-7-19-8-10-21/h5-9,14H,10-13,15H2,1-4H3;2-6,11,19H,7-10,12H2,1H3.
What are the key properties of tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine?
tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine has a molecular weight of 670.85 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine is sourced from PubChem (CID 160655586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).