tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidine-1-carboxylate

C35H36F3N7O2 — CID 22346613

IUPACtert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(Nc1cc(-c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)n3cnnc3c2-c2cccc(C(F)(F)F)c2)ccn1)c1ccccc1
InChIInChI=1S/C35H36F3N7O2/c1-22(23-9-6-5-7-10-23)41-28-20-26(13-16-39-28)30-29(25-11-8-12-27(19-25)35(36,37)38)32-43-40-21-45(32)31(42-30)24-14-17-44(18-15-24)33(46)47-34(2,3)4/h5-13,16,19-22,24H,14-15,17-18H2,1-4H3,(H,39,41)
InChIKeyNDNAWLCHRPDLOS-UHFFFAOYSA-N
MW643.71 g/mol
LogP8.16
Rot. Bonds6

About tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 22346613) has the molecular formula C35H36F3N7O2 and a molecular weight of 643.71 g/mol. Its IUPAC name is tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID22346613
Molecular FormulaC35H36F3N7O2
Molecular Weight643.71 g/mol
Exact Mass643.29
IUPAC Nametert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(Nc1cc(-c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)n3cnnc3c2-c2cccc(C(F)(F)F)c2)ccn1)c1ccccc1
InChIInChI=1S/C35H36F3N7O2/c1-22(23-9-6-5-7-10-23)41-28-20-26(13-16-39-28)30-29(25-11-8-12-27(19-25)35(36,37)38)32-43-40-21-45(32)31(42-30)24-14-17-44(18-15-24)33(46)47-34(2,3)4/h5-13,16,19-22,24H,14-15,17-18H2,1-4H3,(H,39,41)
InChIKeyNDNAWLCHRPDLOS-UHFFFAOYSA-N
XLogP8.16
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.71
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidine-1-carboxylate (CID 22346613) is tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidine-1-carboxylate is CC(Nc1cc(-c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)n3cnnc3c2-c2cccc(C(F)(F)F)c2)ccn1)c1ccccc1.
What is the InChIKey of tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is NDNAWLCHRPDLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N7O2/c1-22(23-9-6-5-7-10-23)41-28-20-26(13-16-39-28)30-29(25-11-8-12-27(19-25)35(36,37)38)32-43-40-21-45(32)31(42-30)24-14-17-44(18-15-24)33(46)47-34(2,3)4/h5-13,16,19-22,24H,14-15,17-18H2,1-4H3,(H,39,41).
What are the key properties of tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 643.71 g/mol, XLogP of 8.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 22346613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).