tert-butyl 4-methyl-4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]ethenyl]piperidin-1-yl]piperidine-1-carboxylate;1-iodo-3-methylbenzene

C56H75F6IN4O7 — CID 91607784

IUPACtert-butyl 4-methyl-4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]ethenyl]piperidin-1-yl]piperidine-1-carboxylate;1-iodo-3-methylbenzene
SMILESC=C(c1ccc(OC(F)(F)F)cc1)C1CCN(C2(C)CCN(C(=O)OC(C)(C)C)CC2)CC1.CC(C)(C)OC(=O)N1CCC(C)(N2CCC(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)CC1.Cc1cccc(I)c1
InChIInChI=1S/C25H35F3N2O3.C24H33F3N2O4.C7H7I/c1-18(19-6-8-21(9-7-19)32-25(26,27)28)20-10-14-30(15-11-20)24(5)12-16-29(17-13-24)22(31)33-23(2,3)4;1-22(2,3)33-21(31)28-15-11-23(4,12-16-28)29-13-9-18(10-14-29)20(30)17-5-7-19(8-6-17)32-24(25,26)27;1-6-3-2-4-7(8)5-6/h6-9,20H,1,10-17H2,2-5H3;5-8,18H,9-16H2,1-4H3;2-5H,1H3
InChIKeyCDOGEQCWZQZVEV-UHFFFAOYSA-N
MW1157.13 g/mol
LogP13.97
Rot. Bonds8

About tert-butyl 4-methyl-4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]ethenyl]piperidin-1-yl]piperidine-1-carboxylate;1-iodo-3-methylbenzene

tert-butyl 4-methyl-4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]ethenyl]piperidin-1-yl]piperidine-1-carboxylate;1-iodo-3-methylbenzene (PubChem CID 91607784) has the molecular formula C56H75F6IN4O7 and a molecular weight of 1157.13 g/mol. Its IUPAC name is tert-butyl 4-methyl-4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]ethenyl]piperidin-1-yl]piperidine-1-carboxylate;1-iodo-3-methylbenzene.

Molecular Properties

Compound Nametert-butyl 4-methyl-4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]ethenyl]piperidin-1-yl]piperidine-1-carboxylate;1-iodo-3-methylbenzene
PubChem CID91607784
Molecular FormulaC56H75F6IN4O7
Molecular Weight1157.13 g/mol
Exact Mass1156.46
IUPAC Nametert-butyl 4-methyl-4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]ethenyl]piperidin-1-yl]piperidine-1-carboxylate;1-iodo-3-methylbenzene
SMILESC=C(c1ccc(OC(F)(F)F)cc1)C1CCN(C2(C)CCN(C(=O)OC(C)(C)C)CC2)CC1.CC(C)(C)OC(=O)N1CCC(C)(N2CCC(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)CC1.Cc1cccc(I)c1
InChIInChI=1S/C25H35F3N2O3.C24H33F3N2O4.C7H7I/c1-18(19-6-8-21(9-7-19)32-25(26,27)28)20-10-14-30(15-11-20)24(5)12-16-29(17-13-24)22(31)33-23(2,3)4;1-22(2,3)33-21(31)28-15-11-23(4,12-16-28)29-13-9-18(10-14-29)20(30)17-5-7-19(8-6-17)32-24(25,26)27;1-6-3-2-4-7(8)5-6/h6-9,20H,1,10-17H2,2-5H3;5-8,18H,9-16H2,1-4H3;2-5H,1H3
InChIKeyCDOGEQCWZQZVEV-UHFFFAOYSA-N
XLogP13.97
TPSA101.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001157.13
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 4-methyl-4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]ethenyl]piperidin-1-yl]piperidine-1-carboxylate;1-iodo-3-methylbenzene with MolForge

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Related Compounds

tert-butyl 4-methyl-4-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate
CID 10863379
tert-butyl 4-[4-[(Z)-C-(4-bromophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 11059893
tert-butyl 3-[4-(trifluoromethoxy)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949186
tert-butyl 4-(4-propan-2-yloxybenzoyl)piperidine-1-carboxylate
CID 154538792
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
CID 71096758
tert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 68810453
tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate
CID 171314862
tert-butyl 4-[(3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 9039069
4-O-tert-butyl 1-O-[[4-(trifluoromethoxy)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 69141711
tert-butyl 4-[[2-[4-(trifluoromethoxy)phenoxy]phenyl]carbamoyl]piperidine-1-carboxylate
CID 15952444
piperidin-4-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 23081458

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]ethenyl]piperidin-1-yl]piperidine-1-carboxylate;1-iodo-3-methylbenzene?
The IUPAC name of tert-butyl 4-methyl-4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]ethenyl]piperidin-1-yl]piperidine-1-carboxylate;1-iodo-3-methylbenzene (CID 91607784) is tert-butyl 4-methyl-4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]ethenyl]piperidin-1-yl]piperidine-1-carboxylate;1-iodo-3-methylbenzene.
What is the SMILES notation for tert-butyl 4-methyl-4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]ethenyl]piperidin-1-yl]piperidine-1-carboxylate;1-iodo-3-methylbenzene?
The canonical SMILES for tert-butyl 4-methyl-4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]ethenyl]piperidin-1-yl]piperidine-1-carboxylate;1-iodo-3-methylbenzene is C=C(c1ccc(OC(F)(F)F)cc1)C1CCN(C2(C)CCN(C(=O)OC(C)(C)C)CC2)CC1.CC(C)(C)OC(=O)N1CCC(C)(N2CCC(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)CC1.Cc1cccc(I)c1.
What is the InChIKey of tert-butyl 4-methyl-4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]ethenyl]piperidin-1-yl]piperidine-1-carboxylate;1-iodo-3-methylbenzene?
The InChIKey is CDOGEQCWZQZVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N2O3.C24H33F3N2O4.C7H7I/c1-18(19-6-8-21(9-7-19)32-25(26,27)28)20-10-14-30(15-11-20)24(5)12-16-29(17-13-24)22(31)33-23(2,3)4;1-22(2,3)33-21(31)28-15-11-23(4,12-16-28)29-13-9-18(10-14-29)20(30)17-5-7-19(8-6-17)32-24(25,26)27;1-6-3-2-4-7(8)5-6/h6-9,20H,1,10-17H2,2-5H3;5-8,18H,9-16H2,1-4H3;2-5H,1H3.
What are the key properties of tert-butyl 4-methyl-4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]ethenyl]piperidin-1-yl]piperidine-1-carboxylate;1-iodo-3-methylbenzene?
tert-butyl 4-methyl-4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]ethenyl]piperidin-1-yl]piperidine-1-carboxylate;1-iodo-3-methylbenzene has a molecular weight of 1157.13 g/mol, XLogP of 13.97, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]ethenyl]piperidin-1-yl]piperidine-1-carboxylate;1-iodo-3-methylbenzene is sourced from PubChem (CID 91607784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).