1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate

C48H46Cl2F12N8O4 — CID 157384263

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate
SMILESCc1cc(Cl)ccc1C(c1ccc(Cl)cc1C)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.Cn1ncc2cc(C(c3ccc4c(cnn4C)c3)N3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)ccc21
InChIInChI=1S/C25H24F6N6O2.C23H22Cl2F6N2O2/c1-34-19-5-3-15(11-17(19)13-32-34)21(16-4-6-20-18(12-16)14-33-35(20)2)36-7-9-37(10-8-36)23(38)39-22(24(26,27)28)25(29,30)31;1-13-11-15(24)3-5-17(13)19(18-6-4-16(25)12-14(18)2)32-7-9-33(10-8-32)21(34)35-20(22(26,27)28)23(29,30)31/h3-6,11-14,21-22H,7-10H2,1-2H3;3-6,11-12,19-20H,7-10H2,1-2H3
InChIKeyBLFZBZJUJRYLBR-UHFFFAOYSA-N
MW1097.83 g/mol
LogP11.74
Rot. Bonds8

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate (PubChem CID 157384263) has the molecular formula C48H46Cl2F12N8O4 and a molecular weight of 1097.83 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate
PubChem CID157384263
Molecular FormulaC48H46Cl2F12N8O4
Molecular Weight1097.83 g/mol
Exact Mass1096.28
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate
SMILESCc1cc(Cl)ccc1C(c1ccc(Cl)cc1C)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.Cn1ncc2cc(C(c3ccc4c(cnn4C)c3)N3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)ccc21
InChIInChI=1S/C25H24F6N6O2.C23H22Cl2F6N2O2/c1-34-19-5-3-15(11-17(19)13-32-34)21(16-4-6-20-18(12-16)14-33-35(20)2)36-7-9-37(10-8-36)23(38)39-22(24(26,27)28)25(29,30)31;1-13-11-15(24)3-5-17(13)19(18-6-4-16(25)12-14(18)2)32-7-9-33(10-8-32)21(34)35-20(22(26,27)28)23(29,30)31/h3-6,11-14,21-22H,7-10H2,1-2H3;3-6,11-12,19-20H,7-10H2,1-2H3
InChIKeyBLFZBZJUJRYLBR-UHFFFAOYSA-N
XLogP11.74
TPSA101.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.83
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate
CID 71656798
4-{5-[1-(4-Chloro-2-trifluoromethylbenzyl)-1H-indazol-5-ylmethylene]-2,4-dioxothiazolidin-3-ylmethyl}-4-fluoropiperidine-1-carboxylic acid tert-butyl ester
CID 86659664
(5Z)-3-{5-[1-(4-chloro-2-trifluoromethylbenzyl)-1H-indazol-5-ylmethylene]-2,4-dioxothiazolidin-3-yl}-4-hydroxypiperidine-1-carboxylic acid tert-butyl ester
CID 86659684
3-{5-[1-(4-chloro-2-trifluoromethylbenzyl)-1H-indazol-5-ylmethylene]-2,4-dioxothiazolidin-3-yl}-4-hydroxypiperidine-1-carboxylic acid tert-butyl ester
CID 86659686
1,1-Dimethylethyl trans-4-{(5Z)-5-[(1-{[4-chloro-2-(trifluoromethyl)phenyl]methyl}-1H-indazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}-3-fluoropiperidine-1-carboxylate
CID 86659706
2-methylpropyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate
CID 87278473
2-methylpropyl 3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-hydroxypiperidine-1-carboxylate
CID 87278567
tert-butyl (3S,4S)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate
CID 90307528
tert-butyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate
CID 90307529
tert-butyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]piperidine-1-carboxylate
CID 90307626
tert-butyl (3S,4S)-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-hydroxypiperidine-1-carboxylate
CID 90307664
tert-butyl (3R,4R)-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-hydroxypiperidine-1-carboxylate
CID 90307665

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate (CID 157384263) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate is Cc1cc(Cl)ccc1C(c1ccc(Cl)cc1C)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.Cn1ncc2cc(C(c3ccc4c(cnn4C)c3)N3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)ccc21.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate?
The InChIKey is BLFZBZJUJRYLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N6O2.C23H22Cl2F6N2O2/c1-34-19-5-3-15(11-17(19)13-32-34)21(16-4-6-20-18(12-16)14-33-35(20)2)36-7-9-37(10-8-36)23(38)39-22(24(26,27)28)25(29,30)31;1-13-11-15(24)3-5-17(13)19(18-6-4-16(25)12-14(18)2)32-7-9-33(10-8-32)21(34)35-20(22(26,27)28)23(29,30)31/h3-6,11-14,21-22H,7-10H2,1-2H3;3-6,11-12,19-20H,7-10H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate has a molecular weight of 1097.83 g/mol, XLogP of 11.74, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 157384263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).