5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3,3-difluoropyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

C24H20Cl2F5N7O2 — CID 142564080

IUPAC5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3,3-difluoropyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(N3CCC(F)(F)C3)n(-c3ccccc3Cl)n2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F
InChIInChI=1S/C24H20Cl2F5N7O2/c25-15-7-5-14(6-8-15)20-34-37(22(40)36(20)11-18(39)24(29,30)31)12-19-32-21(35-10-9-23(27,28)13-35)38(33-19)17-4-2-1-3-16(17)26/h1-8,18,39H,9-13H2/t18-/m0/s1
InChIKeyVNCHBAWUODMDKH-SFHVURJKSA-N
MW604.37 g/mol
LogP4.42
Rot. Bonds7

About 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3,3-difluoropyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3,3-difluoropyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 142564080) has the molecular formula C24H20Cl2F5N7O2 and a molecular weight of 604.37 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3,3-difluoropyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3,3-difluoropyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
PubChem CID142564080
Molecular FormulaC24H20Cl2F5N7O2
Molecular Weight604.37 g/mol
Exact Mass603.10
IUPAC Name5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3,3-difluoropyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(N3CCC(F)(F)C3)n(-c3ccccc3Cl)n2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F
InChIInChI=1S/C24H20Cl2F5N7O2/c25-15-7-5-14(6-8-15)20-34-37(22(40)36(20)11-18(39)24(29,30)31)12-19-32-21(35-10-9-23(27,28)13-35)38(33-19)17-4-2-1-3-16(17)26/h1-8,18,39H,9-13H2/t18-/m0/s1
InChIKeyVNCHBAWUODMDKH-SFHVURJKSA-N
XLogP4.42
TPSA94.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.37
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3,3-difluoropyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one with MolForge

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Related Compounds

Pecavaptan
CID 121301508
US10800746, Example 3
CID 132102856
5-(4-Chlorophenyl)-2-{[1-(2-chlorophenyl)-1H-imidazol-4-yl]methyl}-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 69940338
US10800746, Example 4
CID 132088152
US10800746, Example 1
CID 132088270
US10800746, Example 2
CID 132102771
US10800746, Example 5
CID 132103227
(2R,4R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypyrrolidine-1-carboxamide
CID 57650041
(2R,4R)-N-(4-chloro-2-fluorophenyl)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxypyrrolidine-1-carboxamide
CID 57650102
(2R,4R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypyrrolidine-1-carboxamide
CID 57650122
(2R,4R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 57650167
(2R,4S)-N-(4-chloro-2-fluorophenyl)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxypyrrolidine-1-carboxamide
CID 57650194

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3,3-difluoropyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3,3-difluoropyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 142564080) is 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3,3-difluoropyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3,3-difluoropyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3,3-difluoropyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is O=c1n(Cc2nc(N3CCC(F)(F)C3)n(-c3ccccc3Cl)n2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3,3-difluoropyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The InChIKey is VNCHBAWUODMDKH-SFHVURJKSA-N. The full InChI is InChI=1S/C24H20Cl2F5N7O2/c25-15-7-5-14(6-8-15)20-34-37(22(40)36(20)11-18(39)24(29,30)31)12-19-32-21(35-10-9-23(27,28)13-35)38(33-19)17-4-2-1-3-16(17)26/h1-8,18,39H,9-13H2/t18-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3,3-difluoropyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3,3-difluoropyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one has a molecular weight of 604.37 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3,3-difluoropyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 142564080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).