N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine

C24H25F3N4O2 — CID 166476164

IUPACN-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine
SMILESCc1c([C@@H](C)/N=c2\nc3n(c4ccc(O[C@H]5CCOC5)cc24)CCN3)cccc1C(F)(F)F
InChIInChI=1S/C24H25F3N4O2/c1-14-18(4-3-5-20(14)24(25,26)27)15(2)29-22-19-12-16(33-17-8-11-32-13-17)6-7-21(19)31-10-9-28-23(31)30-22/h3-7,12,15,17H,8-11,13H2,1-2H3,(H,28,29,30)/t15-,17+/m1/s1
InChIKeyCKCDKTCKASLOFE-WBVHZDCISA-N
MW458.48 g/mol
LogP4.62
Rot. Bonds4

About N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine

N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine (PubChem CID 166476164) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine.

Molecular Properties

Compound NameN-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine
PubChem CID166476164
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC NameN-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine
SMILESCc1c([C@@H](C)/N=c2\nc3n(c4ccc(O[C@H]5CCOC5)cc24)CCN3)cccc1C(F)(F)F
InChIInChI=1S/C24H25F3N4O2/c1-14-18(4-3-5-20(14)24(25,26)27)15(2)29-22-19-12-16(33-17-8-11-32-13-17)6-7-21(19)31-10-9-28-23(31)30-22/h3-7,12,15,17H,8-11,13H2,1-2H3,(H,28,29,30)/t15-,17+/m1/s1
InChIKeyCKCDKTCKASLOFE-WBVHZDCISA-N
XLogP4.62
TPSA60.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine?
The IUPAC name of N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine (CID 166476164) is N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine.
What is the SMILES notation for N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine?
The canonical SMILES for N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine is Cc1c([C@@H](C)/N=c2\nc3n(c4ccc(O[C@H]5CCOC5)cc24)CCN3)cccc1C(F)(F)F.
What is the InChIKey of N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine?
The InChIKey is CKCDKTCKASLOFE-WBVHZDCISA-N. The full InChI is InChI=1S/C24H25F3N4O2/c1-14-18(4-3-5-20(14)24(25,26)27)15(2)29-22-19-12-16(33-17-8-11-32-13-17)6-7-21(19)31-10-9-28-23(31)30-22/h3-7,12,15,17H,8-11,13H2,1-2H3,(H,28,29,30)/t15-,17+/m1/s1.
What are the key properties of N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine?
N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine has a molecular weight of 458.48 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxy-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine is sourced from PubChem (CID 166476164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).