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

C25H25F4N5O — CID 121380018

IUPAC3-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESCc1[nH]c(-c2ccc(C(F)(F)F)c(F)c2)nc1CN1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C25H25F4N5O/c1-15-22(31-23(30-15)16-6-7-19(20(26)12-16)25(27,28)29)14-33-10-8-18(9-11-33)34-13-17-4-2-3-5-21(17)32-24(34)35/h2-7,12,18H,8-11,13-14H2,1H3,(H,30,31)(H,32,35)
InChIKeyWQYYASOOCUOIDU-UHFFFAOYSA-N
MW487.50 g/mol
LogP5.56
Rot. Bonds4

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

3-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (PubChem CID 121380018) has the molecular formula C25H25F4N5O and a molecular weight of 487.50 g/mol. Its IUPAC name is 3-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
PubChem CID121380018
Molecular FormulaC25H25F4N5O
Molecular Weight487.50 g/mol
Exact Mass487.20
IUPAC Name3-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESCc1[nH]c(-c2ccc(C(F)(F)F)c(F)c2)nc1CN1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C25H25F4N5O/c1-15-22(31-23(30-15)16-6-7-19(20(26)12-16)25(27,28)29)14-33-10-8-18(9-11-33)34-13-17-4-2-3-5-21(17)32-24(34)35/h2-7,12,18H,8-11,13-14H2,1H3,(H,30,31)(H,32,35)
InChIKeyWQYYASOOCUOIDU-UHFFFAOYSA-N
XLogP5.56
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (CID 121380018) is 3-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is Cc1[nH]c(-c2ccc(C(F)(F)F)c(F)c2)nc1CN1CCC(N2Cc3ccccc3NC2=O)CC1.
What is the InChIKey of 3-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The InChIKey is WQYYASOOCUOIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N5O/c1-15-22(31-23(30-15)16-6-7-19(20(26)12-16)25(27,28)29)14-33-10-8-18(9-11-33)34-13-17-4-2-3-5-21(17)32-24(34)35/h2-7,12,18H,8-11,13-14H2,1H3,(H,30,31)(H,32,35).
What are the key properties of 3-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
3-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one has a molecular weight of 487.50 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 121380018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).