1-(dipyridin-3-ylmethyl)piperazine;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;methane

C39H41ClF12N8O4 — CID 160863672

IUPAC1-(dipyridin-3-ylmethyl)piperazine;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;methane
SMILESC.O=C(Cl)OC(C(F)(F)F)C(F)(F)F.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C(c2cccnc2)c2cccnc2)CC1.c1cncc(C(c2cccnc2)N2CCNCC2)c1
InChIInChI=1S/C19H18F6N4O2.C15H18N4.C4HClF6O2.CH4/c20-18(21,22)16(19(23,24)25)31-17(30)29-9-7-28(8-10-29)15(13-3-1-5-26-11-13)14-4-2-6-27-12-14;1-3-13(11-17-5-1)15(14-4-2-6-18-12-14)19-9-7-16-8-10-19;5-2(12)13-1(3(6,7)8)4(9,10)11;/h1-6,11-12,15-16H,7-10H2;1-6,11-12,15-16H,7-10H2;1H;1H4
InChIKeySKUZESYQILSBSO-UHFFFAOYSA-N
MW949.24 g/mol
LogP8.78
Rot. Bonds8

About 1-(dipyridin-3-ylmethyl)piperazine;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;methane

1-(dipyridin-3-ylmethyl)piperazine;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;methane (PubChem CID 160863672) has the molecular formula C39H41ClF12N8O4 and a molecular weight of 949.24 g/mol. Its IUPAC name is 1-(dipyridin-3-ylmethyl)piperazine;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;methane.

Molecular Properties

Compound Name1-(dipyridin-3-ylmethyl)piperazine;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;methane
PubChem CID160863672
Molecular FormulaC39H41ClF12N8O4
Molecular Weight949.24 g/mol
Exact Mass948.27
IUPAC Name1-(dipyridin-3-ylmethyl)piperazine;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;methane
SMILESC.O=C(Cl)OC(C(F)(F)F)C(F)(F)F.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C(c2cccnc2)c2cccnc2)CC1.c1cncc(C(c2cccnc2)N2CCNCC2)c1
InChIInChI=1S/C19H18F6N4O2.C15H18N4.C4HClF6O2.CH4/c20-18(21,22)16(19(23,24)25)31-17(30)29-9-7-28(8-10-29)15(13-3-1-5-26-11-13)14-4-2-6-27-12-14;1-3-13(11-17-5-1)15(14-4-2-6-18-12-14)19-9-7-16-8-10-19;5-2(12)13-1(3(6,7)8)4(9,10)11;/h1-6,11-12,15-16H,7-10H2;1-6,11-12,15-16H,7-10H2;1H;1H4
InChIKeySKUZESYQILSBSO-UHFFFAOYSA-N
XLogP8.78
TPSA125.91 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.24
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-(dipyridin-3-ylmethyl)piperazine;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;methane with MolForge

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate
CID 71656799
tert-butyl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;dichloromethane;1-(dipyridin-3-ylmethyl)piperazine
CID 157457132
1-[(R)-pyridin-3-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287676
1-[(3-ethoxyphenyl)-pyridin-3-ylmethyl]piperazine
CID 4320420
1-[(3-chlorophenyl)-pyridin-3-ylmethyl]piperazine
CID 3810529
(2S)-2-piperazin-1-yl-2-pyridin-3-ylacetic acid
CID 93409129
3-[piperazin-1-yl(pyridin-3-yl)methyl]quinoline
CID 3563133
1-[(3-phenoxyphenyl)-pyridin-3-ylmethyl]piperazine
CID 4209261
[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 166114858
tert-butyl 4-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazine-1-carboxylate;methane
CID 167645921
2-hydroxy-1-piperazin-1-yl-2-pyridin-3-ylethanone
CID 82509337
(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 140663928

Frequently Asked Questions

What is the IUPAC name of 1-(dipyridin-3-ylmethyl)piperazine;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;methane?
The IUPAC name of 1-(dipyridin-3-ylmethyl)piperazine;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;methane (CID 160863672) is 1-(dipyridin-3-ylmethyl)piperazine;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;methane.
What is the SMILES notation for 1-(dipyridin-3-ylmethyl)piperazine;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;methane?
The canonical SMILES for 1-(dipyridin-3-ylmethyl)piperazine;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;methane is C.O=C(Cl)OC(C(F)(F)F)C(F)(F)F.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C(c2cccnc2)c2cccnc2)CC1.c1cncc(C(c2cccnc2)N2CCNCC2)c1.
What is the InChIKey of 1-(dipyridin-3-ylmethyl)piperazine;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;methane?
The InChIKey is SKUZESYQILSBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N4O2.C15H18N4.C4HClF6O2.CH4/c20-18(21,22)16(19(23,24)25)31-17(30)29-9-7-28(8-10-29)15(13-3-1-5-26-11-13)14-4-2-6-27-12-14;1-3-13(11-17-5-1)15(14-4-2-6-18-12-14)19-9-7-16-8-10-19;5-2(12)13-1(3(6,7)8)4(9,10)11;/h1-6,11-12,15-16H,7-10H2;1-6,11-12,15-16H,7-10H2;1H;1H4.
What are the key properties of 1-(dipyridin-3-ylmethyl)piperazine;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;methane?
1-(dipyridin-3-ylmethyl)piperazine;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;methane has a molecular weight of 949.24 g/mol, XLogP of 8.78, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dipyridin-3-ylmethyl)piperazine;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;methane is sourced from PubChem (CID 160863672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).