6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-imidazol-1-yl-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one

C27H22F6N6O — CID 22053584

IUPAC6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-imidazol-1-yl-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one
SMILESCc1ccccc1-c1nc(-n2ccnc2)nc2c1C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCCN2
InChIInChI=1S/C27H22F6N6O/c1-16-5-2-3-6-20(16)22-21-23(37-25(36-22)39-10-8-34-15-39)35-7-4-9-38(24(21)40)14-17-11-18(26(28,29)30)13-19(12-17)27(31,32)33/h2-3,5-6,8,10-13,15H,4,7,9,14H2,1H3,(H,35,36,37)
InChIKeyXWBVODJENLALCB-UHFFFAOYSA-N
MW560.50 g/mol
LogP6.13
Rot. Bonds4

About 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-imidazol-1-yl-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one

6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-imidazol-1-yl-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one (PubChem CID 22053584) has the molecular formula C27H22F6N6O and a molecular weight of 560.50 g/mol. Its IUPAC name is 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-imidazol-1-yl-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one.

Molecular Properties

Compound Name6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-imidazol-1-yl-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one
PubChem CID22053584
Molecular FormulaC27H22F6N6O
Molecular Weight560.50 g/mol
Exact Mass560.18
IUPAC Name6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-imidazol-1-yl-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one
SMILESCc1ccccc1-c1nc(-n2ccnc2)nc2c1C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCCN2
InChIInChI=1S/C27H22F6N6O/c1-16-5-2-3-6-20(16)22-21-23(37-25(36-22)39-10-8-34-15-39)35-7-4-9-38(24(21)40)14-17-11-18(26(28,29)30)13-19(12-17)27(31,32)33/h2-3,5-6,8,10-13,15H,4,7,9,14H2,1H3,(H,35,36,37)
InChIKeyXWBVODJENLALCB-UHFFFAOYSA-N
XLogP6.13
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.50
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-imidazol-1-yl-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one?
The IUPAC name of 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-imidazol-1-yl-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one (CID 22053584) is 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-imidazol-1-yl-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one.
What is the SMILES notation for 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-imidazol-1-yl-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one?
The canonical SMILES for 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-imidazol-1-yl-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one is Cc1ccccc1-c1nc(-n2ccnc2)nc2c1C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCCN2.
What is the InChIKey of 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-imidazol-1-yl-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one?
The InChIKey is XWBVODJENLALCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6N6O/c1-16-5-2-3-6-20(16)22-21-23(37-25(36-22)39-10-8-34-15-39)35-7-4-9-38(24(21)40)14-17-11-18(26(28,29)30)13-19(12-17)27(31,32)33/h2-3,5-6,8,10-13,15H,4,7,9,14H2,1H3,(H,35,36,37).
What are the key properties of 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-imidazol-1-yl-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one?
6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-imidazol-1-yl-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one has a molecular weight of 560.50 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-imidazol-1-yl-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one is sourced from PubChem (CID 22053584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).