1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-methyl-5-prop-1-enyl-2-pyridinyl)methyl]piperazine-1-carboxylate

C18H21F6N3O2 — CID 123197097

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-methyl-5-prop-1-enyl-2-pyridinyl)methyl]piperazine-1-carboxylate
SMILESCC=Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)nc1C
InChIInChI=1S/C18H21F6N3O2/c1-3-4-13-5-6-14(25-12(13)2)11-26-7-9-27(10-8-26)16(28)29-15(17(19,20)21)18(22,23)24/h3-6,15H,7-11H2,1-2H3
InChIKeyXSAHKSUXBPKBFJ-UHFFFAOYSA-N
MW425.37 g/mol
LogP4.17
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-methyl-5-prop-1-enyl-2-pyridinyl)methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-methyl-5-prop-1-enyl-2-pyridinyl)methyl]piperazine-1-carboxylate (PubChem CID 123197097) has the molecular formula C18H21F6N3O2 and a molecular weight of 425.37 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-methyl-5-prop-1-enyl-2-pyridinyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-methyl-5-prop-1-enyl-2-pyridinyl)methyl]piperazine-1-carboxylate
PubChem CID123197097
Molecular FormulaC18H21F6N3O2
Molecular Weight425.37 g/mol
Exact Mass425.15
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-methyl-5-prop-1-enyl-2-pyridinyl)methyl]piperazine-1-carboxylate
SMILESCC=Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)nc1C
InChIInChI=1S/C18H21F6N3O2/c1-3-4-13-5-6-14(25-12(13)2)11-26-7-9-27(10-8-26)16(28)29-15(17(19,20)21)18(22,23)24/h3-6,15H,7-11H2,1-2H3
InChIKeyXSAHKSUXBPKBFJ-UHFFFAOYSA-N
XLogP4.17
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
trifluoro-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]boranuide
CID 140741496
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 71657394
tert-butyl 4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxylate;methane
CID 162185252
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-4-[(methylideneamino)-[(Z)-prop-1-enyl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 156530475
(2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]propanoic acid
CID 152812921
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]piperazine-1-carboxylate
CID 156577413
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(azetidine-1-carbonyl)-2-chlorophenyl]methyl]piperazine-1-carboxylate
CID 71656218
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-methoxy-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 71657184
1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenyl]cyclopentane-1-carboxylic acid
CID 134365325
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 71656980
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 155070841

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-methyl-5-prop-1-enyl-2-pyridinyl)methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-methyl-5-prop-1-enyl-2-pyridinyl)methyl]piperazine-1-carboxylate (CID 123197097) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-methyl-5-prop-1-enyl-2-pyridinyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-methyl-5-prop-1-enyl-2-pyridinyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-methyl-5-prop-1-enyl-2-pyridinyl)methyl]piperazine-1-carboxylate is CC=Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)nc1C.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-methyl-5-prop-1-enyl-2-pyridinyl)methyl]piperazine-1-carboxylate?
The InChIKey is XSAHKSUXBPKBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F6N3O2/c1-3-4-13-5-6-14(25-12(13)2)11-26-7-9-27(10-8-26)16(28)29-15(17(19,20)21)18(22,23)24/h3-6,15H,7-11H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-methyl-5-prop-1-enyl-2-pyridinyl)methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-methyl-5-prop-1-enyl-2-pyridinyl)methyl]piperazine-1-carboxylate has a molecular weight of 425.37 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-methyl-5-prop-1-enyl-2-pyridinyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 123197097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).