1-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane

C42H46F14N6O3 — CID 159598564

IUPAC1-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane
SMILESC.Cc1cc(-c2ccc(CN3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c(F)c2)ccn1.Cc1cc(-c2ccc(CN3CCNCC3)c(F)c2)ccn1.OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H20F7N3O2.C17H20FN3.C3H2F6O.CH4/c1-13-10-15(4-5-29-13)14-2-3-16(17(22)11-14)12-30-6-8-31(9-7-30)19(32)33-18(20(23,24)25)21(26,27)28;1-13-10-15(4-5-20-13)14-2-3-16(17(18)11-14)12-21-8-6-19-7-9-21;4-2(5,6)1(10)3(7,8)9;/h2-5,10-11,18H,6-9,12H2,1H3;2-5,10-11,19H,6-9,12H2,1H3;1,10H;1H4
InChIKeyMLDZAHZIGBXZKJ-UHFFFAOYSA-N
MW948.84 g/mol
LogP9.65
Rot. Bonds7

About 1-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane

1-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane (PubChem CID 159598564) has the molecular formula C42H46F14N6O3 and a molecular weight of 948.84 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane.

Molecular Properties

Compound Name1-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane
PubChem CID159598564
Molecular FormulaC42H46F14N6O3
Molecular Weight948.84 g/mol
Exact Mass948.34
IUPAC Name1-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane
SMILESC.Cc1cc(-c2ccc(CN3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c(F)c2)ccn1.Cc1cc(-c2ccc(CN3CCNCC3)c(F)c2)ccn1.OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H20F7N3O2.C17H20FN3.C3H2F6O.CH4/c1-13-10-15(4-5-29-13)14-2-3-16(17(22)11-14)12-30-6-8-31(9-7-30)19(32)33-18(20(23,24)25)21(26,27)28;1-13-10-15(4-5-20-13)14-2-3-16(17(18)11-14)12-21-8-6-19-7-9-21;4-2(5,6)1(10)3(7,8)9;/h2-5,10-11,18H,6-9,12H2,1H3;2-5,10-11,19H,6-9,12H2,1H3;1,10H;1H4
InChIKeyMLDZAHZIGBXZKJ-UHFFFAOYSA-N
XLogP9.65
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.84
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane?
The IUPAC name of 1-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane (CID 159598564) is 1-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane.
What is the SMILES notation for 1-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane?
The canonical SMILES for 1-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane is C.Cc1cc(-c2ccc(CN3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c(F)c2)ccn1.Cc1cc(-c2ccc(CN3CCNCC3)c(F)c2)ccn1.OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane?
The InChIKey is MLDZAHZIGBXZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F7N3O2.C17H20FN3.C3H2F6O.CH4/c1-13-10-15(4-5-29-13)14-2-3-16(17(22)11-14)12-30-6-8-31(9-7-30)19(32)33-18(20(23,24)25)21(26,27)28;1-13-10-15(4-5-20-13)14-2-3-16(17(18)11-14)12-21-8-6-19-7-9-21;4-2(5,6)1(10)3(7,8)9;/h2-5,10-11,18H,6-9,12H2,1H3;2-5,10-11,19H,6-9,12H2,1H3;1,10H;1H4.
What are the key properties of 1-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane?
1-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane has a molecular weight of 948.84 g/mol, XLogP of 9.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane is sourced from PubChem (CID 159598564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).