1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine-1-carboxylate;methane;1-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine

C56H58F12N4O5 — CID 161484521

IUPAC1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine-1-carboxylate;methane;1-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine
SMILESC.Cc1cccc(-c2ccc(CN3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c(Oc3ccccc3)c2)c1.Cc1cccc(-c2ccc(CN3CCNCC3)c(Oc3ccccc3)c2)c1.OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H26F6N2O3.C24H26N2O.C3H2F6O.CH4/c1-19-6-5-7-20(16-19)21-10-11-22(24(17-21)38-23-8-3-2-4-9-23)18-35-12-14-36(15-13-35)26(37)39-25(27(29,30)31)28(32,33)34;1-19-6-5-7-20(16-19)21-10-11-22(18-26-14-12-25-13-15-26)24(17-21)27-23-8-3-2-4-9-23;4-2(5,6)1(10)3(7,8)9;/h2-11,16-17,25H,12-15,18H2,1H3;2-11,16-17,25H,12-15,18H2,1H3;1,10H;1H4
InChIKeyWEUMDVVLPIMUAZ-UHFFFAOYSA-N
MW1095.08 g/mol
LogP14.17
Rot. Bonds11

About 1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine-1-carboxylate;methane;1-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine

1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine-1-carboxylate;methane;1-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine (PubChem CID 161484521) has the molecular formula C56H58F12N4O5 and a molecular weight of 1095.08 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine-1-carboxylate;methane;1-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine-1-carboxylate;methane;1-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine
PubChem CID161484521
Molecular FormulaC56H58F12N4O5
Molecular Weight1095.08 g/mol
Exact Mass1094.42
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine-1-carboxylate;methane;1-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine
SMILESC.Cc1cccc(-c2ccc(CN3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c(Oc3ccccc3)c2)c1.Cc1cccc(-c2ccc(CN3CCNCC3)c(Oc3ccccc3)c2)c1.OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H26F6N2O3.C24H26N2O.C3H2F6O.CH4/c1-19-6-5-7-20(16-19)21-10-11-22(24(17-21)38-23-8-3-2-4-9-23)18-35-12-14-36(15-13-35)26(37)39-25(27(29,30)31)28(32,33)34;1-19-6-5-7-20(16-19)21-10-11-22(18-26-14-12-25-13-15-26)24(17-21)27-23-8-3-2-4-9-23;4-2(5,6)1(10)3(7,8)9;/h2-11,16-17,25H,12-15,18H2,1H3;2-11,16-17,25H,12-15,18H2,1H3;1,10H;1H4
InChIKeyWEUMDVVLPIMUAZ-UHFFFAOYSA-N
XLogP14.17
TPSA86.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.08
LogP ≤ 514.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid;4-[2-fluoro-3-methyl-6-(piperazin-1-ylmethyl)phenyl]-2,2-dimethylbut-3-ynoic acid;1,1,1,3,3,3-hexafluoropropan-2-ol
CID 161108829
(2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]propanoic acid
CID 152812921
3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid
CID 134507789
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
1-[[4-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-isocyanophenoxy]methyl]cyclopropane-1-carboxylic acid;1-[[4-fluoro-2-isocyano-6-(piperazin-1-ylmethyl)phenoxy]methyl]cyclopropane-1-carboxylic acid;1,1,1,3,3,3-hexafluoropropan-2-ol
CID 160853479
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-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbutanoic acid
CID 167004673
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 167004507
4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenyl]-1-methylpiperazine-2-carboxylic acid
CID 161060563
bis(carbon dioxide);1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1-[[3-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 160663634
tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine
CID 157205694

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine-1-carboxylate;methane;1-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine-1-carboxylate;methane;1-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine (CID 161484521) is 1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine-1-carboxylate;methane;1-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine-1-carboxylate;methane;1-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine-1-carboxylate;methane;1-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine is C.Cc1cccc(-c2ccc(CN3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c(Oc3ccccc3)c2)c1.Cc1cccc(-c2ccc(CN3CCNCC3)c(Oc3ccccc3)c2)c1.OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine-1-carboxylate;methane;1-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine?
The InChIKey is WEUMDVVLPIMUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6N2O3.C24H26N2O.C3H2F6O.CH4/c1-19-6-5-7-20(16-19)21-10-11-22(24(17-21)38-23-8-3-2-4-9-23)18-35-12-14-36(15-13-35)26(37)39-25(27(29,30)31)28(32,33)34;1-19-6-5-7-20(16-19)21-10-11-22(18-26-14-12-25-13-15-26)24(17-21)27-23-8-3-2-4-9-23;4-2(5,6)1(10)3(7,8)9;/h2-11,16-17,25H,12-15,18H2,1H3;2-11,16-17,25H,12-15,18H2,1H3;1,10H;1H4.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine-1-carboxylate;methane;1-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine?
1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine-1-carboxylate;methane;1-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine has a molecular weight of 1095.08 g/mol, XLogP of 14.17, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine-1-carboxylate;methane;1-[[4-(3-methylphenyl)-2-phenoxyphenyl]methyl]piperazine is sourced from PubChem (CID 161484521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).