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

C19H18F6N4O2 — CID 71656799

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C(c2cccnc2)c2cccnc2)CC1
InChIInChI=1S/C19H18F6N4O2/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/h1-6,11-12,15-16H,7-10H2
InChIKeyAJHFORZUQMIBMQ-UHFFFAOYSA-N
MW448.37 g/mol
LogP3.81
Rot. Bonds4

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate (PubChem CID 71656799) has the molecular formula C19H18F6N4O2 and a molecular weight of 448.37 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate
PubChem CID71656799
Molecular FormulaC19H18F6N4O2
Molecular Weight448.37 g/mol
Exact Mass448.13
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C(c2cccnc2)c2cccnc2)CC1
InChIInChI=1S/C19H18F6N4O2/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/h1-6,11-12,15-16H,7-10H2
InChIKeyAJHFORZUQMIBMQ-UHFFFAOYSA-N
XLogP3.81
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
tert-butyl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;dichloromethane;1-(dipyridin-3-ylmethyl)piperazine
CID 157457132
[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 166114858
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
tert-butyl 4-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazine-1-carboxylate;methane
CID 167645921
2-methyl-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]propan-1-one
CID 87038067
1-[(R)-pyridin-3-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287676
(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 140663928
ethyl 4-[[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]-pyridin-3-ylmethyl]piperazine-1-carboxylate
CID 54692673
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate
CID 123818864
[(1R)-2,2,2-trifluoro-1-pyridin-3-ylethyl] cyclobutanecarboxylate
CID 95616017
[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclopropylmethanone
CID 56668892

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate (CID 71656799) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C(c2cccnc2)c2cccnc2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate?
The InChIKey is AJHFORZUQMIBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N4O2/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/h1-6,11-12,15-16H,7-10H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate has a molecular weight of 448.37 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 71656799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).