6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-oxopropyl]phenyl]-4-[4-(2-methylpropoxy)phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-[4-[(1R)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one

C82H85Cl3F7N9O9 — CID 159398138

IUPAC6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-oxopropyl]phenyl]-4-[4-(2-methylpropoxy)phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-[4-[(1R)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one
SMILESCC(C)COc1ccc(-c2nc(-c3cc(CCC(=O)C4(C(C)(F)F)CC4)ccc3Cl)[nH]c(=O)n2)cc1.C[C@@H](Oc1ccc(-c2nc(-c3cc(CCC(=O)C(C)(C)C(F)(F)F)ccc3Cl)[nH]c(=O)n2)cc1)C1CC1.C[C@H](Oc1ccc(-c2nc(-c3cc(CCC(=O)C(C)(C)C(C)(F)F)ccc3Cl)[nH]c(=O)n2)cc1)C1CC1
InChIInChI=1S/C28H30ClF2N3O3.C27H27ClF3N3O3.C27H28ClF2N3O3/c1-16(18-7-8-18)37-20-11-9-19(10-12-20)24-32-25(34-26(36)33-24)21-15-17(5-13-22(21)29)6-14-23(35)27(2,3)28(4,30)31;1-15(17-6-7-17)37-19-10-8-18(9-11-19)23-32-24(34-25(36)33-23)20-14-16(4-12-21(20)28)5-13-22(35)26(2,3)27(29,30)31;1-16(2)15-36-19-8-6-18(7-9-19)23-31-24(33-25(35)32-23)20-14-17(4-10-21(20)28)5-11-22(34)27(12-13-27)26(3,29)30/h5,9-13,15-16,18H,6-8,14H2,1-4H3,(H,32,33,34,36);4,8-12,14-15,17H,5-7,13H2,1-3H3,(H,32,33,34,36);4,6-10,14,16H,5,11-13,15H2,1-3H3,(H,31,32,33,35)/t16-;15-;/m01./s1
InChIKeyLMZMKRMDDRWFIY-QKHSQPSOSA-N
MW1579.98 g/mol
LogP19.06
Rot. Bonds29

About 6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-oxopropyl]phenyl]-4-[4-(2-methylpropoxy)phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-[4-[(1R)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one

6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-oxopropyl]phenyl]-4-[4-(2-methylpropoxy)phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-[4-[(1R)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 159398138) has the molecular formula C82H85Cl3F7N9O9 and a molecular weight of 1579.98 g/mol. Its IUPAC name is 6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-oxopropyl]phenyl]-4-[4-(2-methylpropoxy)phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-[4-[(1R)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-oxopropyl]phenyl]-4-[4-(2-methylpropoxy)phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-[4-[(1R)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one
PubChem CID159398138
Molecular FormulaC82H85Cl3F7N9O9
Molecular Weight1579.98 g/mol
Exact Mass1577.54
IUPAC Name6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-oxopropyl]phenyl]-4-[4-(2-methylpropoxy)phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-[4-[(1R)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one
SMILESCC(C)COc1ccc(-c2nc(-c3cc(CCC(=O)C4(C(C)(F)F)CC4)ccc3Cl)[nH]c(=O)n2)cc1.C[C@@H](Oc1ccc(-c2nc(-c3cc(CCC(=O)C(C)(C)C(F)(F)F)ccc3Cl)[nH]c(=O)n2)cc1)C1CC1.C[C@H](Oc1ccc(-c2nc(-c3cc(CCC(=O)C(C)(C)C(C)(F)F)ccc3Cl)[nH]c(=O)n2)cc1)C1CC1
InChIInChI=1S/C28H30ClF2N3O3.C27H27ClF3N3O3.C27H28ClF2N3O3/c1-16(18-7-8-18)37-20-11-9-19(10-12-20)24-32-25(34-26(36)33-24)21-15-17(5-13-22(21)29)6-14-23(35)27(2,3)28(4,30)31;1-15(17-6-7-17)37-19-10-8-18(9-11-19)23-32-24(34-25(36)33-23)20-14-16(4-12-21(20)28)5-13-22(35)26(2,3)27(29,30)31;1-16(2)15-36-19-8-6-18(7-9-19)23-31-24(33-25(35)32-23)20-14-17(4-10-21(20)28)5-11-22(34)27(12-13-27)26(3,29)30/h5,9-13,15-16,18H,6-8,14H2,1-4H3,(H,32,33,34,36);4,8-12,14-15,17H,5-7,13H2,1-3H3,(H,32,33,34,36);4,6-10,14,16H,5,11-13,15H2,1-3H3,(H,31,32,33,35)/t16-;15-;/m01./s1
InChIKeyLMZMKRMDDRWFIY-QKHSQPSOSA-N
XLogP19.06
TPSA254.82 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001579.98
LogP ≤ 519.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-oxopropyl]phenyl]-4-[4-(2-methylpropoxy)phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-[4-[(1R)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-oxopropyl]phenyl]-4-[4-(2-methylpropoxy)phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-[4-[(1R)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-oxopropyl]phenyl]-4-[4-(2-methylpropoxy)phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-[4-[(1R)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one (CID 159398138) is 6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-oxopropyl]phenyl]-4-[4-(2-methylpropoxy)phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-[4-[(1R)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-oxopropyl]phenyl]-4-[4-(2-methylpropoxy)phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-[4-[(1R)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-oxopropyl]phenyl]-4-[4-(2-methylpropoxy)phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-[4-[(1R)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one is CC(C)COc1ccc(-c2nc(-c3cc(CCC(=O)C4(C(C)(F)F)CC4)ccc3Cl)[nH]c(=O)n2)cc1.C[C@@H](Oc1ccc(-c2nc(-c3cc(CCC(=O)C(C)(C)C(F)(F)F)ccc3Cl)[nH]c(=O)n2)cc1)C1CC1.C[C@H](Oc1ccc(-c2nc(-c3cc(CCC(=O)C(C)(C)C(C)(F)F)ccc3Cl)[nH]c(=O)n2)cc1)C1CC1.
What is the InChIKey of 6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-oxopropyl]phenyl]-4-[4-(2-methylpropoxy)phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-[4-[(1R)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one?
The InChIKey is LMZMKRMDDRWFIY-QKHSQPSOSA-N. The full InChI is InChI=1S/C28H30ClF2N3O3.C27H27ClF3N3O3.C27H28ClF2N3O3/c1-16(18-7-8-18)37-20-11-9-19(10-12-20)24-32-25(34-26(36)33-24)21-15-17(5-13-22(21)29)6-14-23(35)27(2,3)28(4,30)31;1-15(17-6-7-17)37-19-10-8-18(9-11-19)23-32-24(34-25(36)33-23)20-14-16(4-12-21(20)28)5-13-22(35)26(2,3)27(29,30)31;1-16(2)15-36-19-8-6-18(7-9-19)23-31-24(33-25(35)32-23)20-14-17(4-10-21(20)28)5-11-22(34)27(12-13-27)26(3,29)30/h5,9-13,15-16,18H,6-8,14H2,1-4H3,(H,32,33,34,36);4,8-12,14-15,17H,5-7,13H2,1-3H3,(H,32,33,34,36);4,6-10,14,16H,5,11-13,15H2,1-3H3,(H,31,32,33,35)/t16-;15-;/m01./s1.
What are the key properties of 6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-oxopropyl]phenyl]-4-[4-(2-methylpropoxy)phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-[4-[(1R)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one?
6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-oxopropyl]phenyl]-4-[4-(2-methylpropoxy)phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-[4-[(1R)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 1579.98 g/mol, XLogP of 19.06, 29 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-oxopropyl]phenyl]-4-[4-(2-methylpropoxy)phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-[4-[(1R)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 159398138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).