7-(trifluoromethyl)-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3,4-dihydroquinazolin-2-one

C23H21F6N3O2 — CID 155248502

IUPAC7-(trifluoromethyl)-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3,4-dihydroquinazolin-2-one
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1CCC(N2C(=O)NCc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C23H21F6N3O2/c24-22(25,26)16-4-1-14(2-5-16)11-20(33)31-9-7-18(8-10-31)32-19-12-17(23(27,28)29)6-3-15(19)13-30-21(32)34/h1-6,12,18H,7-11,13H2,(H,30,34)
InChIKeyJAHHHAMWPCCISD-UHFFFAOYSA-N
MW485.43 g/mol
LogP4.99
Rot. Bonds3

About 7-(trifluoromethyl)-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3,4-dihydroquinazolin-2-one

7-(trifluoromethyl)-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3,4-dihydroquinazolin-2-one (PubChem CID 155248502) has the molecular formula C23H21F6N3O2 and a molecular weight of 485.43 g/mol. Its IUPAC name is 7-(trifluoromethyl)-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name7-(trifluoromethyl)-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3,4-dihydroquinazolin-2-one
PubChem CID155248502
Molecular FormulaC23H21F6N3O2
Molecular Weight485.43 g/mol
Exact Mass485.15
IUPAC Name7-(trifluoromethyl)-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3,4-dihydroquinazolin-2-one
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1CCC(N2C(=O)NCc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C23H21F6N3O2/c24-22(25,26)16-4-1-14(2-5-16)11-20(33)31-9-7-18(8-10-31)32-19-12-17(23(27,28)29)6-3-15(19)13-30-21(32)34/h1-6,12,18H,7-11,13H2,(H,30,34)
InChIKeyJAHHHAMWPCCISD-UHFFFAOYSA-N
XLogP4.99
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]imidazolidin-2-one
CID 155234103
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 155234182
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 55462661
3-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 121160207
5-(4-methylphenyl)-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 155248363
2-oxo-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3H-benzimidazole-4-carbonitrile
CID 155248448
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 119646509
2-(4-chlorophenyl)-1-[4-[5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone
CID 42691463
1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 120823397
(3R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 124699963
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]isoindole-1,3-dione
CID 113082521
4-hydroxy-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,2-dihydrobenzimidazole-2-carbaldehyde
CID 155234011

Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3,4-dihydroquinazolin-2-one?
The IUPAC name of 7-(trifluoromethyl)-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3,4-dihydroquinazolin-2-one (CID 155248502) is 7-(trifluoromethyl)-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3,4-dihydroquinazolin-2-one.
What is the SMILES notation for 7-(trifluoromethyl)-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3,4-dihydroquinazolin-2-one?
The canonical SMILES for 7-(trifluoromethyl)-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3,4-dihydroquinazolin-2-one is O=C(Cc1ccc(C(F)(F)F)cc1)N1CCC(N2C(=O)NCc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 7-(trifluoromethyl)-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3,4-dihydroquinazolin-2-one?
The InChIKey is JAHHHAMWPCCISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N3O2/c24-22(25,26)16-4-1-14(2-5-16)11-20(33)31-9-7-18(8-10-31)32-19-12-17(23(27,28)29)6-3-15(19)13-30-21(32)34/h1-6,12,18H,7-11,13H2,(H,30,34).
What are the key properties of 7-(trifluoromethyl)-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3,4-dihydroquinazolin-2-one?
7-(trifluoromethyl)-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3,4-dihydroquinazolin-2-one has a molecular weight of 485.43 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 155248502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).