2,2,2-trifluoroethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]piperidine-1-carboxylate

C21H31F3N2O3 — CID 38299370

IUPAC2,2,2-trifluoroethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]piperidine-1-carboxylate
SMILESC[C@H](NC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31F3N2O3/c1-13(20-9-14-6-15(10-20)8-16(7-14)11-20)25-18(27)17-2-4-26(5-3-17)19(28)29-12-21(22,23)24/h13-17H,2-12H2,1H3,(H,25,27)/t13-,14?,15?,16?,20?/m0/s1
InChIKeyWRTAICULOILRMM-IVKJLDKCSA-N
MW416.48 g/mol
LogP4.12
Rot. Bonds4

About 2,2,2-trifluoroethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 38299370) has the molecular formula C21H31F3N2O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]piperidine-1-carboxylate
PubChem CID38299370
Molecular FormulaC21H31F3N2O3
Molecular Weight416.48 g/mol
Exact Mass416.23
IUPAC Name2,2,2-trifluoroethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]piperidine-1-carboxylate
SMILESC[C@H](NC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31F3N2O3/c1-13(20-9-14-6-15(10-20)8-16(7-14)11-20)25-18(27)17-2-4-26(5-3-17)19(28)29-12-21(22,23)24/h13-17H,2-12H2,1H3,(H,25,27)/t13-,14?,15?,16?,20?/m0/s1
InChIKeyWRTAICULOILRMM-IVKJLDKCSA-N
XLogP4.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(1-adamantyl)ethyl]-1-(cyclopropanecarbonyl)piperidine-4-carboxamide
CID 26523138
2,2,2-trifluoroethyl 4-(ethylcarbamoyl)piperidine-1-carboxylate
CID 60706892
N-[1-(1-adamantyl)ethyl]-1-(4-bromobenzoyl)piperidine-4-carboxamide
CID 46560202
N-[1-(1-adamantyl)ethyl]-2-aminoacetamide;hydrochloride
CID 119263793
2,2,2-trifluoroethyl 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-1-carboxylate
CID 18132707
N-[1-(1-adamantyl)ethyl]-1-(furan-3-carbonyl)piperidine-4-carboxamide
CID 51113136
2,2,2-trifluoroethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 24642549
2,2,2-trifluoroethyl 4-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]carbamoyl]piperidine-1-carboxylate
CID 30095256
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 7863390
N-[1-(1-adamantyl)ethyl]-3-bromopropanamide
CID 113385110
methane;2,2,2-trichloroethyl 4-propan-2-ylpiperidine-1-carboxylate;2,2,2-trifluoroethyl 4-propan-2-ylpiperidine-1-carboxylate
CID 159828045
2,2,2-trifluoroethyl 4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 46532378

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]piperidine-1-carboxylate (CID 38299370) is 2,2,2-trifluoroethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]piperidine-1-carboxylate is C[C@H](NC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is WRTAICULOILRMM-IVKJLDKCSA-N. The full InChI is InChI=1S/C21H31F3N2O3/c1-13(20-9-14-6-15(10-20)8-16(7-14)11-20)25-18(27)17-2-4-26(5-3-17)19(28)29-12-21(22,23)24/h13-17H,2-12H2,1H3,(H,25,27)/t13-,14?,15?,16?,20?/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 38299370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).