tert-butyl 4-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-fluoroanilino]piperidine-1-carboxylate

C20H25FN8O2 — CID 169343055

IUPACtert-butyl 4-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-fluoroanilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c(F)cccc2NC=C(C#N)c2nn[nH]n2)CC1
InChIInChI=1S/C20H25FN8O2/c1-20(2,3)31-19(30)29-9-7-14(8-10-29)24-17-15(21)5-4-6-16(17)23-12-13(11-22)18-25-27-28-26-18/h4-6,12,14,23-24H,7-10H2,1-3H3,(H,25,26,27,28)
InChIKeyUOTPPENFLPRJMU-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.13
Rot. Bonds5

About tert-butyl 4-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-fluoroanilino]piperidine-1-carboxylate

tert-butyl 4-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-fluoroanilino]piperidine-1-carboxylate (PubChem CID 169343055) has the molecular formula C20H25FN8O2 and a molecular weight of 428.47 g/mol. Its IUPAC name is tert-butyl 4-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-fluoroanilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-fluoroanilino]piperidine-1-carboxylate
PubChem CID169343055
Molecular FormulaC20H25FN8O2
Molecular Weight428.47 g/mol
Exact Mass428.21
IUPAC Nametert-butyl 4-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-fluoroanilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c(F)cccc2NC=C(C#N)c2nn[nH]n2)CC1
InChIInChI=1S/C20H25FN8O2/c1-20(2,3)31-19(30)29-9-7-14(8-10-29)24-17-15(21)5-4-6-16(17)23-12-13(11-22)18-25-27-28-26-18/h4-6,12,14,23-24H,7-10H2,1-3H3,(H,25,26,27,28)
InChIKeyUOTPPENFLPRJMU-UHFFFAOYSA-N
XLogP3.13
TPSA131.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-fluoroanilino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluoroanilino]piperidine-1-carboxylate
CID 169345697
tert-butyl 4-[[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 169345004
tert-butyl 4-(2-fluoro-6-formamidoanilino)piperidine-1-carboxylate
CID 168650905
tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,3-dihydroindole-1-carboxylate
CID 169346749
tert-butyl 4-[2-[(2-cyanoacetyl)amino]-3-fluoroanilino]piperidine-1-carboxylate
CID 168522530
tert-butyl 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169344861
tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorophenyl]carbamate
CID 169342769
2-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 59006330
tert-butyl 4-[(3-fluoro-2-formamidoanilino)methyl]piperidine-1-carboxylate
CID 168652361
tert-butyl 4-(3-fluoro-2-pyrrolidin-1-ylanilino)piperidine-1-carboxylate
CID 168514201
tert-butyl 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496
tert-butyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 169342694

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-fluoroanilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-fluoroanilino]piperidine-1-carboxylate (CID 169343055) is tert-butyl 4-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-fluoroanilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-fluoroanilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-fluoroanilino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2c(F)cccc2NC=C(C#N)c2nn[nH]n2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-fluoroanilino]piperidine-1-carboxylate?
The InChIKey is UOTPPENFLPRJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN8O2/c1-20(2,3)31-19(30)29-9-7-14(8-10-29)24-17-15(21)5-4-6-16(17)23-12-13(11-22)18-25-27-28-26-18/h4-6,12,14,23-24H,7-10H2,1-3H3,(H,25,26,27,28).
What are the key properties of tert-butyl 4-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-fluoroanilino]piperidine-1-carboxylate?
tert-butyl 4-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-fluoroanilino]piperidine-1-carboxylate has a molecular weight of 428.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-fluoroanilino]piperidine-1-carboxylate is sourced from PubChem (CID 169343055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).