N-[[3-(2,6-dimethylidenepiperidin-3-yl)-2-methyl-4-methylidene-4a,8a-dihydroquinazolin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-amine

C28H31F3N4 — CID 129170103

About N-[[3-(2,6-dimethylidenepiperidin-3-yl)-2-methyl-4-methylidene-4a,8a-dihydroquinazolin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-amine

N-[[3-(2,6-dimethylidenepiperidin-3-yl)-2-methyl-4-methylidene-4a,8a-dihydroquinazolin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-amine (PubChem CID 129170103) has the molecular formula C28H31F3N4 and a molecular weight of 480.58 g/mol. Its IUPAC name is N-[[3-(2,6-dimethylidenepiperidin-3-yl)-2-methyl-4-methylidene-4a,8a-dihydroquinazolin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-amine.

Molecular Properties

• Compound Name: N-[[3-(2,6-dimethylidenepiperidin-3-yl)-2-methyl-4-methylidene-4a,8a-dihydroquinazolin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-amine
• PubChem CID: 129170103
• Molecular Formula: C28H31F3N4
• Molecular Weight: 480.58 g/mol
• Exact Mass: 480.25
• IUPAC Name: N-[[3-(2,6-dimethylidenepiperidin-3-yl)-2-methyl-4-methylidene-4a,8a-dihydroquinazolin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-amine
• SMILES: C=C(Cc1ccc(C(F)(F)F)cc1)NCC1=CC=CC2N=C(C)N(C3CCC(=C)NC3=C)C(=C)C12
• InChI: InChI=1S/C28H31F3N4/c1-17-9-14-26(19(3)33-17)35-20(4)27-23(7-6-8-25(27)34-21(35)5)16-32-18(2)15-22-10-12-24(13-11-22)28(29,30)31/h6-8,10-13,25-27,32-33H,1-4,9,14-16H2,5H3
• InChIKey: ZDJVZJRQPLKKSH-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.58
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,6-dimethylidenepiperidin-3-yl)-2-methyl-4-methylidene-4a,8a-dihydroquinazolin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-amine?

The IUPAC name of N-[[3-(2,6-dimethylidenepiperidin-3-yl)-2-methyl-4-methylidene-4a,8a-dihydroquinazolin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-amine (CID 129170103) is N-[[3-(2,6-dimethylidenepiperidin-3-yl)-2-methyl-4-methylidene-4a,8a-dihydroquinazolin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-amine.

What is the SMILES notation for N-[[3-(2,6-dimethylidenepiperidin-3-yl)-2-methyl-4-methylidene-4a,8a-dihydroquinazolin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-amine?

The canonical SMILES for N-[[3-(2,6-dimethylidenepiperidin-3-yl)-2-methyl-4-methylidene-4a,8a-dihydroquinazolin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-amine is C=C(Cc1ccc(C(F)(F)F)cc1)NCC1=CC=CC2N=C(C)N(C3CCC(=C)NC3=C)C(=C)C12.

What is the InChIKey of N-[[3-(2,6-dimethylidenepiperidin-3-yl)-2-methyl-4-methylidene-4a,8a-dihydroquinazolin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-amine?

The InChIKey is ZDJVZJRQPLKKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4/c1-17-9-14-26(19(3)33-17)35-20(4)27-23(7-6-8-25(27)34-21(35)5)16-32-18(2)15-22-10-12-24(13-11-22)28(29,30)31/h6-8,10-13,25-27,32-33H,1-4,9,14-16H2,5H3.

What are the key properties of N-[[3-(2,6-dimethylidenepiperidin-3-yl)-2-methyl-4-methylidene-4a,8a-dihydroquinazolin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-amine?

N-[[3-(2,6-dimethylidenepiperidin-3-yl)-2-methyl-4-methylidene-4a,8a-dihydroquinazolin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-amine has a molecular weight of 480.58 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(2,6-dimethylidenepiperidin-3-yl)-2-methyl-4-methylidene-4a,8a-dihydroquinazolin-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-amine is sourced from PubChem (CID 129170103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).