7-(2-chlorophenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C20H17ClF3N3O2 — CID 171902717

IUPAC7-(2-chlorophenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3ccccc3Cl)CCC2C(=O)N1c1cnccc1C(F)(F)F
InChIInChI=1S/C20H17ClF3N3O2/c21-15-4-2-1-3-12(15)11-5-6-13-16(9-11)26-19(29)27(18(13)28)17-10-25-8-7-14(17)20(22,23)24/h1-4,7-8,10-11,13,16H,5-6,9H2,(H,26,29)
InChIKeyMBABFPARCDOTRW-UHFFFAOYSA-N
MW423.82 g/mol
LogP4.76
Rot. Bonds2

About 7-(2-chlorophenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

7-(2-chlorophenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902717) has the molecular formula C20H17ClF3N3O2 and a molecular weight of 423.82 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-(2-chlorophenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902717
Molecular FormulaC20H17ClF3N3O2
Molecular Weight423.82 g/mol
Exact Mass423.10
IUPAC Name7-(2-chlorophenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3ccccc3Cl)CCC2C(=O)N1c1cnccc1C(F)(F)F
InChIInChI=1S/C20H17ClF3N3O2/c21-15-4-2-1-3-12(15)11-5-6-13-16(9-11)26-19(29)27(18(13)28)17-10-25-8-7-14(17)20(22,23)24/h1-4,7-8,10-11,13,16H,5-6,9H2,(H,26,29)
InChIKeyMBABFPARCDOTRW-UHFFFAOYSA-N
XLogP4.76
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 7-(2-chlorophenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902717) is 7-(2-chlorophenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-(2-chlorophenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-(2-chlorophenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is O=C1NC2CC(c3ccccc3Cl)CCC2C(=O)N1c1cnccc1C(F)(F)F.
What is the InChIKey of 7-(2-chlorophenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is MBABFPARCDOTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2/c21-15-4-2-1-3-12(15)11-5-6-13-16(9-11)26-19(29)27(18(13)28)17-10-25-8-7-14(17)20(22,23)24/h1-4,7-8,10-11,13,16H,5-6,9H2,(H,26,29).
What are the key properties of 7-(2-chlorophenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-(2-chlorophenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 423.82 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).