tert-butyl (2S)-2,6-diethyl-4-[[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]piperidine-1-carboxylate

C24H36F6N2O2 — CID 163856965

IUPACtert-butyl (2S)-2,6-diethyl-4-[[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]piperidine-1-carboxylate
SMILESCCC1CC(NCC2(C)C=C(C(F)(F)F)C=C(C(F)(F)F)C2)C[C@H](CC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H36F6N2O2/c1-7-18-10-17(11-19(8-2)32(18)20(33)34-21(3,4)5)31-14-22(6)12-15(23(25,26)27)9-16(13-22)24(28,29)30/h9,12,17-19,31H,7-8,10-11,13-14H2,1-6H3/t17?,18-,19?,22?/m0/s1
InChIKeyOZCXKLBUHMYOOI-ZEVNHLFTSA-N
MW498.55 g/mol
LogP6.92
Rot. Bonds5

About tert-butyl (2S)-2,6-diethyl-4-[[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]piperidine-1-carboxylate

tert-butyl (2S)-2,6-diethyl-4-[[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]piperidine-1-carboxylate (PubChem CID 163856965) has the molecular formula C24H36F6N2O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is tert-butyl (2S)-2,6-diethyl-4-[[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2,6-diethyl-4-[[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]piperidine-1-carboxylate
PubChem CID163856965
Molecular FormulaC24H36F6N2O2
Molecular Weight498.55 g/mol
Exact Mass498.27
IUPAC Nametert-butyl (2S)-2,6-diethyl-4-[[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]piperidine-1-carboxylate
SMILESCCC1CC(NCC2(C)C=C(C(F)(F)F)C=C(C(F)(F)F)C2)C[C@H](CC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H36F6N2O2/c1-7-18-10-17(11-19(8-2)32(18)20(33)34-21(3,4)5)31-14-22(6)12-15(23(25,26)27)9-16(13-22)24(28,29)30/h9,12,17-19,31H,7-8,10-11,13-14H2,1-6H3/t17?,18-,19?,22?/m0/s1
InChIKeyOZCXKLBUHMYOOI-ZEVNHLFTSA-N
XLogP6.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S)-2,6-diethyl-4-[[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

Tert-butyl 4-[(4,6-difluorocyclohexa-1,3-dien-1-yl)methylamino]piperidine-1-carboxylate
CID 143382599
tert-butyl N-[1-[(3E,4Z)-3-ethylidene-2,2-difluoro-7-methylocta-4,7-dienyl]piperidin-4-yl]carbamate
CID 163579055
tert-butyl N-[1-[(E)-3-[4-(aziridin-2-yl)butyl]-2,2-difluorohept-3-enyl]piperidin-4-yl]carbamate
CID 162575238
tert-butyl (3R)-3-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate
CID 162585347
Tert-butyl 3-(2-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-[(prop-1-en-2-ylamino)methyl]piperidine-1-carboxylate
CID 164861089
tert-butyl 2-[2-[[3-ethyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]amino]ethyl]piperidine-1-carboxylate;ethane
CID 144575317
Tert-butyl 3-(2-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-[(prop-1-en-2-ylamino)methyl]piperidine-1-carboxylate;ethane;propane
CID 164861088
tert-butyl 2-[2-[[3-ethyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]amino]ethyl]piperidine-1-carboxylate
CID 144575318

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2,6-diethyl-4-[[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2,6-diethyl-4-[[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]piperidine-1-carboxylate (CID 163856965) is tert-butyl (2S)-2,6-diethyl-4-[[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2,6-diethyl-4-[[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2,6-diethyl-4-[[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]piperidine-1-carboxylate is CCC1CC(NCC2(C)C=C(C(F)(F)F)C=C(C(F)(F)F)C2)C[C@H](CC)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2,6-diethyl-4-[[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]piperidine-1-carboxylate?
The InChIKey is OZCXKLBUHMYOOI-ZEVNHLFTSA-N. The full InChI is InChI=1S/C24H36F6N2O2/c1-7-18-10-17(11-19(8-2)32(18)20(33)34-21(3,4)5)31-14-22(6)12-15(23(25,26)27)9-16(13-22)24(28,29)30/h9,12,17-19,31H,7-8,10-11,13-14H2,1-6H3/t17?,18-,19?,22?/m0/s1.
What are the key properties of tert-butyl (2S)-2,6-diethyl-4-[[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]piperidine-1-carboxylate?
tert-butyl (2S)-2,6-diethyl-4-[[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]piperidine-1-carboxylate has a molecular weight of 498.55 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2,6-diethyl-4-[[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 163856965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).