1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate

C19H22F7N3O3 — CID 71656980

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2cccc(F)c2N2CCOCC2)CC1
InChIInChI=1S/C19H22F7N3O3/c20-14-3-1-2-13(15(14)28-8-10-31-11-9-28)12-27-4-6-29(7-5-27)17(30)32-16(18(21,22)23)19(24,25)26/h1-3,16H,4-12H2
InChIKeyYOEGUWYSKCMOJA-UHFFFAOYSA-N
MW473.39 g/mol
LogP3.41
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 71656980) has the molecular formula C19H22F7N3O3 and a molecular weight of 473.39 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
PubChem CID71656980
Molecular FormulaC19H22F7N3O3
Molecular Weight473.39 g/mol
Exact Mass473.15
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2cccc(F)c2N2CCOCC2)CC1
InChIInChI=1S/C19H22F7N3O3/c20-14-3-1-2-13(15(14)28-8-10-31-11-9-28)12-27-4-6-29(7-5-27)17(30)32-16(18(21,22)23)19(24,25)26/h1-3,16H,4-12H2
InChIKeyYOEGUWYSKCMOJA-UHFFFAOYSA-N
XLogP3.41
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 158127582
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 86566728
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 71657501
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-methoxy-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 71657184
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-cyclohexa-1,3-dien-1-yl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 163950952
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(morpholin-4-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
CID 122530048
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 51074617
(2,5-dioxopyrrolidin-1-yl) 4-[(3-fluoro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 71744530
tert-butyl 2-[2-fluoro-6-(piperazin-1-ylmethyl)phenoxy]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate
CID 159819109
1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenyl]cyclopentane-1-carboxylic acid
CID 134365325
4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenyl]morpholine-3-carboxylic acid
CID 122549421

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate (CID 71656980) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2cccc(F)c2N2CCOCC2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is YOEGUWYSKCMOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F7N3O3/c20-14-3-1-2-13(15(14)28-8-10-31-11-9-28)12-27-4-6-29(7-5-27)17(30)32-16(18(21,22)23)19(24,25)26/h1-3,16H,4-12H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 473.39 g/mol, XLogP of 3.41, 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-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71656980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).