(3,3,3-trifluoro-2-phenylpropyl) N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate

C28H20Cl2F3N3O2 — CID 91364641

IUPAC(3,3,3-trifluoro-2-phenylpropyl) N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate
SMILESO=C(Nc1ncc2c(n1)-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2)OCC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H20Cl2F3N3O2/c29-23-11-10-17(13-24(23)30)21-12-18-14-34-26(35-25(18)20-9-5-4-8-19(20)21)36-27(37)38-15-22(28(31,32)33)16-6-2-1-3-7-16/h1-11,13-14,21-22H,12,15H2,(H,34,35,36,37)
InChIKeyVTHSMGUQZHRFHF-UHFFFAOYSA-N
MW558.39 g/mol
LogP8.03
Rot. Bonds5

About (3,3,3-trifluoro-2-phenylpropyl) N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate

(3,3,3-trifluoro-2-phenylpropyl) N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate (PubChem CID 91364641) has the molecular formula C28H20Cl2F3N3O2 and a molecular weight of 558.39 g/mol. Its IUPAC name is (3,3,3-trifluoro-2-phenylpropyl) N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate.

Molecular Properties

Compound Name(3,3,3-trifluoro-2-phenylpropyl) N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate
PubChem CID91364641
Molecular FormulaC28H20Cl2F3N3O2
Molecular Weight558.39 g/mol
Exact Mass557.09
IUPAC Name(3,3,3-trifluoro-2-phenylpropyl) N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate
SMILESO=C(Nc1ncc2c(n1)-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2)OCC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H20Cl2F3N3O2/c29-23-11-10-17(13-24(23)30)21-12-18-14-34-26(35-25(18)20-9-5-4-8-19(20)21)36-27(37)38-15-22(28(31,32)33)16-6-2-1-3-7-16/h1-11,13-14,21-22H,12,15H2,(H,34,35,36,37)
InChIKeyVTHSMGUQZHRFHF-UHFFFAOYSA-N
XLogP8.03
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 ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,3,3-trifluoro-2-phenylpropyl) N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate?
The IUPAC name of (3,3,3-trifluoro-2-phenylpropyl) N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate (CID 91364641) is (3,3,3-trifluoro-2-phenylpropyl) N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate.
What is the SMILES notation for (3,3,3-trifluoro-2-phenylpropyl) N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate?
The canonical SMILES for (3,3,3-trifluoro-2-phenylpropyl) 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)OCC(c1ccccc1)C(F)(F)F.
What is the InChIKey of (3,3,3-trifluoro-2-phenylpropyl) N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate?
The InChIKey is VTHSMGUQZHRFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2F3N3O2/c29-23-11-10-17(13-24(23)30)21-12-18-14-34-26(35-25(18)20-9-5-4-8-19(20)21)36-27(37)38-15-22(28(31,32)33)16-6-2-1-3-7-16/h1-11,13-14,21-22H,12,15H2,(H,34,35,36,37).
What are the key properties of (3,3,3-trifluoro-2-phenylpropyl) N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate?
(3,3,3-trifluoro-2-phenylpropyl) N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate has a molecular weight of 558.39 g/mol, XLogP of 8.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,3-trifluoro-2-phenylpropyl) N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate is sourced from PubChem (CID 91364641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).