tert-butyl N-[8-[2-chloro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydropurin-9-yl]carbamate

C24H18ClF9N6O2 — CID 162593531

IUPACtert-butyl N-[8-[2-chloro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydropurin-9-yl]carbamate
SMILESCC(C)(C)OC(=O)NN1c2nc(-c3ccc(C(F)(F)F)nc3)nc(C(F)(F)F)c2NC1c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C24H18ClF9N6O2/c1-21(2,3)42-20(41)39-40-18(12-8-11(22(26,27)28)5-6-13(12)25)36-15-16(24(32,33)34)37-17(38-19(15)40)10-4-7-14(35-9-10)23(29,30)31/h4-9,18,36H,1-3H3,(H,39,41)
InChIKeyQUJVOYHYCUHDIL-UHFFFAOYSA-N
MW628.88 g/mol
LogP7.62
Rot. Bonds3

About tert-butyl N-[8-[2-chloro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydropurin-9-yl]carbamate

tert-butyl N-[8-[2-chloro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydropurin-9-yl]carbamate (PubChem CID 162593531) has the molecular formula C24H18ClF9N6O2 and a molecular weight of 628.88 g/mol. Its IUPAC name is tert-butyl N-[8-[2-chloro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydropurin-9-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-[2-chloro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydropurin-9-yl]carbamate
PubChem CID162593531
Molecular FormulaC24H18ClF9N6O2
Molecular Weight628.88 g/mol
Exact Mass628.10
IUPAC Nametert-butyl N-[8-[2-chloro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydropurin-9-yl]carbamate
SMILESCC(C)(C)OC(=O)NN1c2nc(-c3ccc(C(F)(F)F)nc3)nc(C(F)(F)F)c2NC1c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C24H18ClF9N6O2/c1-21(2,3)42-20(41)39-40-18(12-8-11(22(26,27)28)5-6-13(12)25)36-15-16(24(32,33)34)37-17(38-19(15)40)10-4-7-14(35-9-10)23(29,30)31/h4-9,18,36H,1-3H3,(H,39,41)
InChIKeyQUJVOYHYCUHDIL-UHFFFAOYSA-N
XLogP7.62
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.88
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[2-chloro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydropurin-9-yl]carbamate?
The IUPAC name of tert-butyl N-[8-[2-chloro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydropurin-9-yl]carbamate (CID 162593531) is tert-butyl N-[8-[2-chloro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydropurin-9-yl]carbamate.
What is the SMILES notation for tert-butyl N-[8-[2-chloro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydropurin-9-yl]carbamate?
The canonical SMILES for tert-butyl N-[8-[2-chloro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydropurin-9-yl]carbamate is CC(C)(C)OC(=O)NN1c2nc(-c3ccc(C(F)(F)F)nc3)nc(C(F)(F)F)c2NC1c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of tert-butyl N-[8-[2-chloro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydropurin-9-yl]carbamate?
The InChIKey is QUJVOYHYCUHDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF9N6O2/c1-21(2,3)42-20(41)39-40-18(12-8-11(22(26,27)28)5-6-13(12)25)36-15-16(24(32,33)34)37-17(38-19(15)40)10-4-7-14(35-9-10)23(29,30)31/h4-9,18,36H,1-3H3,(H,39,41).
What are the key properties of tert-butyl N-[8-[2-chloro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydropurin-9-yl]carbamate?
tert-butyl N-[8-[2-chloro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydropurin-9-yl]carbamate has a molecular weight of 628.88 g/mol, XLogP of 7.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-[2-chloro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydropurin-9-yl]carbamate is sourced from PubChem (CID 162593531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).