1-methyl-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-4H-quinazolin-2-one

C26H28F3N5O — CID 121380002

IUPAC1-methyl-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-4H-quinazolin-2-one
SMILESCc1[nH]c(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(N2Cc3ccccc3N(C)C2=O)CC1
InChIInChI=1S/C26H28F3N5O/c1-17-22(31-24(30-17)18-7-9-20(10-8-18)26(27,28)29)16-33-13-11-21(12-14-33)34-15-19-5-3-4-6-23(19)32(2)25(34)35/h3-10,21H,11-16H2,1-2H3,(H,30,31)
InChIKeyZTWJFDIZJUWRFF-UHFFFAOYSA-N
MW483.54 g/mol
LogP5.44
Rot. Bonds4

About 1-methyl-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-4H-quinazolin-2-one

1-methyl-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-4H-quinazolin-2-one (PubChem CID 121380002) has the molecular formula C26H28F3N5O and a molecular weight of 483.54 g/mol. Its IUPAC name is 1-methyl-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-4H-quinazolin-2-one.

Molecular Properties

Compound Name1-methyl-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-4H-quinazolin-2-one
PubChem CID121380002
Molecular FormulaC26H28F3N5O
Molecular Weight483.54 g/mol
Exact Mass483.22
IUPAC Name1-methyl-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-4H-quinazolin-2-one
SMILESCc1[nH]c(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(N2Cc3ccccc3N(C)C2=O)CC1
InChIInChI=1S/C26H28F3N5O/c1-17-22(31-24(30-17)18-7-9-20(10-8-18)26(27,28)29)16-33-13-11-21(12-14-33)34-15-19-5-3-4-6-23(19)32(2)25(34)35/h3-10,21H,11-16H2,1-2H3,(H,30,31)
InChIKeyZTWJFDIZJUWRFF-UHFFFAOYSA-N
XLogP5.44
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-4H-quinazolin-2-one?
The IUPAC name of 1-methyl-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-4H-quinazolin-2-one (CID 121380002) is 1-methyl-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-4H-quinazolin-2-one.
What is the SMILES notation for 1-methyl-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-4H-quinazolin-2-one?
The canonical SMILES for 1-methyl-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-4H-quinazolin-2-one is Cc1[nH]c(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(N2Cc3ccccc3N(C)C2=O)CC1.
What is the InChIKey of 1-methyl-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-4H-quinazolin-2-one?
The InChIKey is ZTWJFDIZJUWRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O/c1-17-22(31-24(30-17)18-7-9-20(10-8-18)26(27,28)29)16-33-13-11-21(12-14-33)34-15-19-5-3-4-6-23(19)32(2)25(34)35/h3-10,21H,11-16H2,1-2H3,(H,30,31).
What are the key properties of 1-methyl-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-4H-quinazolin-2-one?
1-methyl-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-4H-quinazolin-2-one has a molecular weight of 483.54 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-4H-quinazolin-2-one is sourced from PubChem (CID 121380002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).