tert-butyl 4-[5-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate

C21H28F2N4O2 — CID 167760470

IUPACtert-butyl 4-[5-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate
SMILESCc1nc(-c2cccc(C(C)(F)F)c2)n(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C21H28F2N4O2/c1-14-24-18(15-7-6-8-16(13-15)21(5,22)23)27(25-14)17-9-11-26(12-10-17)19(28)29-20(2,3)4/h6-8,13,17H,9-12H2,1-5H3
InChIKeyFWUGANNBHDCVPE-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.94
Rot. Bonds3

About tert-butyl 4-[5-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate (PubChem CID 167760470) has the molecular formula C21H28F2N4O2 and a molecular weight of 406.48 g/mol. Its IUPAC name is tert-butyl 4-[5-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate
PubChem CID167760470
Molecular FormulaC21H28F2N4O2
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Nametert-butyl 4-[5-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate
SMILESCc1nc(-c2cccc(C(C)(F)F)c2)n(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C21H28F2N4O2/c1-14-24-18(15-7-6-8-16(13-15)21(5,22)23)27(25-14)17-9-11-26(12-10-17)19(28)29-20(2,3)4/h6-8,13,17H,9-12H2,1-5H3
InChIKeyFWUGANNBHDCVPE-UHFFFAOYSA-N
XLogP4.94
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[5-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-(3-chloro-4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate
CID 167794254
tert-butyl 4-[5-[4-chloro-2-(2-hydroxypropan-2-yl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate
CID 167923660
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-6-phenylindazole-4-carboxylic acid
CID 24746486
tert-butyl 4-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376245
tert-butyl 4-[[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate
CID 54773255
tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 135385121
tert-butyl 4-[(E)-2-(3-tert-butylphenyl)ethenyl]piperidine-1-carboxylate
CID 59686322
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-5-carboxylate
CID 118378622
tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate
CID 71260737
tert-butyl 4-(3-methyl-1,2,4-triazol-4-yl)piperidine-1-carboxylate
CID 170740823
tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 175038811

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate (CID 167760470) is tert-butyl 4-[5-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate is Cc1nc(-c2cccc(C(C)(F)F)c2)n(C2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[5-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
The InChIKey is FWUGANNBHDCVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N4O2/c1-14-24-18(15-7-6-8-16(13-15)21(5,22)23)27(25-14)17-9-11-26(12-10-17)19(28)29-20(2,3)4/h6-8,13,17H,9-12H2,1-5H3.
What are the key properties of tert-butyl 4-[5-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167760470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).