tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate

C20H22FN5O4 — CID 155565475

IUPACtert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)c2cn(-c3ccc(C#N)cc3F)nn2)CC1
InChIInChI=1S/C20H22FN5O4/c1-20(2,3)30-19(28)25-8-6-14(7-9-25)29-18(27)16-12-26(24-23-16)17-5-4-13(11-22)10-15(17)21/h4-5,10,12,14H,6-9H2,1-3H3
InChIKeyTWNKGUPFYBNQMT-UHFFFAOYSA-N
MW415.43 g/mol
LogP2.83
Rot. Bonds3

About tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate

tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate (PubChem CID 155565475) has the molecular formula C20H22FN5O4 and a molecular weight of 415.43 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate
PubChem CID155565475
Molecular FormulaC20H22FN5O4
Molecular Weight415.43 g/mol
Exact Mass415.17
IUPAC Nametert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)c2cn(-c3ccc(C#N)cc3F)nn2)CC1
InChIInChI=1S/C20H22FN5O4/c1-20(2,3)30-19(28)25-8-6-14(7-9-25)29-18(27)16-12-26(24-23-16)17-5-4-13(11-22)10-15(17)21/h4-5,10,12,14H,6-9H2,1-3H3
InChIKeyTWNKGUPFYBNQMT-UHFFFAOYSA-N
XLogP2.83
TPSA110.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (3R)-3-[[[1-(3-cyanophenyl)triazole-4-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
CID 153497582
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
tert-butyl 4-[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172915331
tert-butyl 4-[2-[1-(4-cyano-2-fluorophenoxy)ethyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 164602308
tert-butyl 4-(4-methoxycarbonyltriazol-1-yl)piperidine-1-carboxylate
CID 119030830
tert-butyl 4-[4-cyano-3-[(4-cyano-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidine-1-carboxylate
CID 162737688
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 25219694
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077
tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750129
(1-benzylpiperidin-4-yl) 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 166704412
[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate
CID 86953636
tert-butyl 4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate
CID 162737913

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate (CID 155565475) is tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OC(=O)c2cn(-c3ccc(C#N)cc3F)nn2)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate?
The InChIKey is TWNKGUPFYBNQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O4/c1-20(2,3)30-19(28)25-8-6-14(7-9-25)29-18(27)16-12-26(24-23-16)17-5-4-13(11-22)10-15(17)21/h4-5,10,12,14H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate?
tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate has a molecular weight of 415.43 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 155565475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).