tert-butyl 4-[2-fluoro-N-[5-(1,2,4-triazol-1-yl)pentyl]anilino]piperidine-1-carboxylate

C23H34FN5O2 — CID 71866215

IUPACtert-butyl 4-[2-fluoro-N-[5-(1,2,4-triazol-1-yl)pentyl]anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(CCCCCn2cncn2)c2ccccc2F)CC1
InChIInChI=1S/C23H34FN5O2/c1-23(2,3)31-22(30)27-15-11-19(12-16-27)29(21-10-6-5-9-20(21)24)14-8-4-7-13-28-18-25-17-26-28/h5-6,9-10,17-19H,4,7-8,11-16H2,1-3H3
InChIKeyQFNABOAFLJKMOZ-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.49
Rot. Bonds8

About tert-butyl 4-[2-fluoro-N-[5-(1,2,4-triazol-1-yl)pentyl]anilino]piperidine-1-carboxylate

tert-butyl 4-[2-fluoro-N-[5-(1,2,4-triazol-1-yl)pentyl]anilino]piperidine-1-carboxylate (PubChem CID 71866215) has the molecular formula C23H34FN5O2 and a molecular weight of 431.56 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-N-[5-(1,2,4-triazol-1-yl)pentyl]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-fluoro-N-[5-(1,2,4-triazol-1-yl)pentyl]anilino]piperidine-1-carboxylate
PubChem CID71866215
Molecular FormulaC23H34FN5O2
Molecular Weight431.56 g/mol
Exact Mass431.27
IUPAC Nametert-butyl 4-[2-fluoro-N-[5-(1,2,4-triazol-1-yl)pentyl]anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(CCCCCn2cncn2)c2ccccc2F)CC1
InChIInChI=1S/C23H34FN5O2/c1-23(2,3)31-22(30)27-15-11-19(12-16-27)29(21-10-6-5-9-20(21)24)14-8-4-7-13-28-18-25-17-26-28/h5-6,9-10,17-19H,4,7-8,11-16H2,1-3H3
InChIKeyQFNABOAFLJKMOZ-UHFFFAOYSA-N
XLogP4.49
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-fluoro-N-(2-phenylsulfanylacetyl)anilino)piperidine-1-carboxylate
CID 71873909
tert-butyl 4-[(E)-2-(2-fluorophenyl)ethenyl]piperidine-1-carboxylate
CID 59686411
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate
CID 118159157
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 4-(pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 67198211
tert-butyl 4-[(2-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 71629905
tert-butyl 4-[2-methoxy-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 22557912
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826
tert-butyl 4-[N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate
CID 10072557
tert-butyl 4-[[2-(dimethylamino)phenoxy]methyl]piperidine-1-carboxylate
CID 22248451

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-fluoro-N-[5-(1,2,4-triazol-1-yl)pentyl]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-fluoro-N-[5-(1,2,4-triazol-1-yl)pentyl]anilino]piperidine-1-carboxylate (CID 71866215) is tert-butyl 4-[2-fluoro-N-[5-(1,2,4-triazol-1-yl)pentyl]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-fluoro-N-[5-(1,2,4-triazol-1-yl)pentyl]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-fluoro-N-[5-(1,2,4-triazol-1-yl)pentyl]anilino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(CCCCCn2cncn2)c2ccccc2F)CC1.
What is the InChIKey of tert-butyl 4-[2-fluoro-N-[5-(1,2,4-triazol-1-yl)pentyl]anilino]piperidine-1-carboxylate?
The InChIKey is QFNABOAFLJKMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN5O2/c1-23(2,3)31-22(30)27-15-11-19(12-16-27)29(21-10-6-5-9-20(21)24)14-8-4-7-13-28-18-25-17-26-28/h5-6,9-10,17-19H,4,7-8,11-16H2,1-3H3.
What are the key properties of tert-butyl 4-[2-fluoro-N-[5-(1,2,4-triazol-1-yl)pentyl]anilino]piperidine-1-carboxylate?
tert-butyl 4-[2-fluoro-N-[5-(1,2,4-triazol-1-yl)pentyl]anilino]piperidine-1-carboxylate has a molecular weight of 431.56 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-fluoro-N-[5-(1,2,4-triazol-1-yl)pentyl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 71866215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).