2-[3-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate

C28H20Cl2F3N3O2 — CID 59489896

IUPAC2-[3-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate
SMILESO=C(Nc1ncc2c(n1)-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2)OCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H20Cl2F3N3O2/c29-23-9-8-17(14-24(23)30)22-13-18-15-34-26(35-25(18)21-7-2-1-6-20(21)22)36-27(37)38-11-10-16-4-3-5-19(12-16)28(31,32)33/h1-9,12,14-15,22H,10-11,13H2,(H,34,35,36,37)
InChIKeyPDIITBVLUUEGIQ-UHFFFAOYSA-N
MW558.39 g/mol
LogP7.95
Rot. Bonds5

About 2-[3-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate

2-[3-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate (PubChem CID 59489896) has the molecular formula C28H20Cl2F3N3O2 and a molecular weight of 558.39 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate
PubChem CID59489896
Molecular FormulaC28H20Cl2F3N3O2
Molecular Weight558.39 g/mol
Exact Mass557.09
IUPAC Name2-[3-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate
SMILESO=C(Nc1ncc2c(n1)-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2)OCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H20Cl2F3N3O2/c29-23-9-8-17(14-24(23)30)22-13-18-15-34-26(35-25(18)21-7-2-1-6-20(21)22)36-27(37)38-11-10-16-4-3-5-19(12-16)28(31,32)33/h1-9,12,14-15,22H,10-11,13H2,(H,34,35,36,37)
InChIKeyPDIITBVLUUEGIQ-UHFFFAOYSA-N
XLogP7.95
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.39
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate (CID 59489896) is 2-[3-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate is O=C(Nc1ncc2c(n1)-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2)OCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate?
The InChIKey is PDIITBVLUUEGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2F3N3O2/c29-23-9-8-17(14-24(23)30)22-13-18-15-34-26(35-25(18)21-7-2-1-6-20(21)22)36-27(37)38-11-10-16-4-3-5-19(12-16)28(31,32)33/h1-9,12,14-15,22H,10-11,13H2,(H,34,35,36,37).
What are the key properties of 2-[3-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate?
2-[3-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate has a molecular weight of 558.39 g/mol, XLogP of 7.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate is sourced from PubChem (CID 59489896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).