1-[(2-phenylphenyl)methyl]-3-(piperidin-4-ylmethyl)quinazoline-2,4-dione;2,2,2-trifluoroacetic acid

C29H28F3N3O4 — CID 71461769

IUPAC1-[(2-phenylphenyl)methyl]-3-(piperidin-4-ylmethyl)quinazoline-2,4-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1c2ccccc2n(Cc2ccccc2-c2ccccc2)c(=O)n1CC1CCNCC1
InChIInChI=1S/C27H27N3O2.C2HF3O2/c31-26-24-12-6-7-13-25(24)29(27(32)30(26)18-20-14-16-28-17-15-20)19-22-10-4-5-11-23(22)21-8-2-1-3-9-21;3-2(4,5)1(6)7/h1-13,20,28H,14-19H2;(H,6,7)
InChIKeyNTRDZBCXAGBMKR-UHFFFAOYSA-N
MW539.55 g/mol
LogP4.51
Rot. Bonds5

About 1-[(2-phenylphenyl)methyl]-3-(piperidin-4-ylmethyl)quinazoline-2,4-dione;2,2,2-trifluoroacetic acid

1-[(2-phenylphenyl)methyl]-3-(piperidin-4-ylmethyl)quinazoline-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 71461769) has the molecular formula C29H28F3N3O4 and a molecular weight of 539.55 g/mol. Its IUPAC name is 1-[(2-phenylphenyl)methyl]-3-(piperidin-4-ylmethyl)quinazoline-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2-phenylphenyl)methyl]-3-(piperidin-4-ylmethyl)quinazoline-2,4-dione;2,2,2-trifluoroacetic acid
PubChem CID71461769
Molecular FormulaC29H28F3N3O4
Molecular Weight539.55 g/mol
Exact Mass539.20
IUPAC Name1-[(2-phenylphenyl)methyl]-3-(piperidin-4-ylmethyl)quinazoline-2,4-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1c2ccccc2n(Cc2ccccc2-c2ccccc2)c(=O)n1CC1CCNCC1
InChIInChI=1S/C27H27N3O2.C2HF3O2/c31-26-24-12-6-7-13-25(24)29(27(32)30(26)18-20-14-16-28-17-15-20)19-22-10-4-5-11-23(22)21-8-2-1-3-9-21;3-2(4,5)1(6)7/h1-13,20,28H,14-19H2;(H,6,7)
InChIKeyNTRDZBCXAGBMKR-UHFFFAOYSA-N
XLogP4.51
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.55
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 3822
Diacylglycerol Kinase Inhibitor Ii
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CID 448890
trans-N-Benzyl-4-((1-((2-cyanophenyl)methyl)-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)methyl)cyclohexanecarboxamide
CID 15993586
2-(4-Phenylphenyl)-1,2,3,4-tetrahydroquinazolin-4-one
CID 4793207
3-(4-(4-(4-Fluorobenzoyl)-1-piperidinyl)butyl)-2,4(1H,3H)-quinazolinedione
CID 65652
Pelanserin
CID 65435
U-29409
CID 286701
3-(4-Methylphenyl)-2-(1-phenylethyl)-1,2-dihydroquinazolin-4-one
CID 4052597
3-benzyl-2-(4-fluorophenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 3817031
Otaplimastat
CID 44229378
1-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl]-2,4(1H,3H)-quinazolinedione
CID 19087731

Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenylphenyl)methyl]-3-(piperidin-4-ylmethyl)quinazoline-2,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2-phenylphenyl)methyl]-3-(piperidin-4-ylmethyl)quinazoline-2,4-dione;2,2,2-trifluoroacetic acid (CID 71461769) is 1-[(2-phenylphenyl)methyl]-3-(piperidin-4-ylmethyl)quinazoline-2,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2-phenylphenyl)methyl]-3-(piperidin-4-ylmethyl)quinazoline-2,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2-phenylphenyl)methyl]-3-(piperidin-4-ylmethyl)quinazoline-2,4-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1c2ccccc2n(Cc2ccccc2-c2ccccc2)c(=O)n1CC1CCNCC1.
What is the InChIKey of 1-[(2-phenylphenyl)methyl]-3-(piperidin-4-ylmethyl)quinazoline-2,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is NTRDZBCXAGBMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2.C2HF3O2/c31-26-24-12-6-7-13-25(24)29(27(32)30(26)18-20-14-16-28-17-15-20)19-22-10-4-5-11-23(22)21-8-2-1-3-9-21;3-2(4,5)1(6)7/h1-13,20,28H,14-19H2;(H,6,7).
What are the key properties of 1-[(2-phenylphenyl)methyl]-3-(piperidin-4-ylmethyl)quinazoline-2,4-dione;2,2,2-trifluoroacetic acid?
1-[(2-phenylphenyl)methyl]-3-(piperidin-4-ylmethyl)quinazoline-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 539.55 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenylphenyl)methyl]-3-(piperidin-4-ylmethyl)quinazoline-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71461769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).