4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-2-[3-[(1R,2S)-2-hydroxycyclopentyl]-2-oxopropyl]-5,6,7,8-tetrahydrophthalazin-1-one

C25H26ClF3N4O4 — CID 160590639

IUPAC4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-2-[3-[(1R,2S)-2-hydroxycyclopentyl]-2-oxopropyl]-5,6,7,8-tetrahydrophthalazin-1-one
SMILESO=C(C[C@H]1CCC[C@@H]1O)Cn1nc(Cc2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c2c(c1=O)CCCC2
InChIInChI=1S/C25H26ClF3N4O4/c26-17-9-19-20(10-22(17)37-25(27,28)29)31-23(30-19)11-18-15-5-1-2-6-16(15)24(36)33(32-18)12-14(34)8-13-4-3-7-21(13)35/h9-10,13,21,35H,1-8,11-12H2,(H,30,31)/t13-,21+/m1/s1
InChIKeyRCYQQTSYMHMIAM-ASSNKEHSSA-N
MW538.95 g/mol
LogP4.26
Rot. Bonds7

About 4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-2-[3-[(1R,2S)-2-hydroxycyclopentyl]-2-oxopropyl]-5,6,7,8-tetrahydrophthalazin-1-one

4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-2-[3-[(1R,2S)-2-hydroxycyclopentyl]-2-oxopropyl]-5,6,7,8-tetrahydrophthalazin-1-one (PubChem CID 160590639) has the molecular formula C25H26ClF3N4O4 and a molecular weight of 538.95 g/mol. Its IUPAC name is 4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-2-[3-[(1R,2S)-2-hydroxycyclopentyl]-2-oxopropyl]-5,6,7,8-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-2-[3-[(1R,2S)-2-hydroxycyclopentyl]-2-oxopropyl]-5,6,7,8-tetrahydrophthalazin-1-one
PubChem CID160590639
Molecular FormulaC25H26ClF3N4O4
Molecular Weight538.95 g/mol
Exact Mass538.16
IUPAC Name4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-2-[3-[(1R,2S)-2-hydroxycyclopentyl]-2-oxopropyl]-5,6,7,8-tetrahydrophthalazin-1-one
SMILESO=C(C[C@H]1CCC[C@@H]1O)Cn1nc(Cc2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c2c(c1=O)CCCC2
InChIInChI=1S/C25H26ClF3N4O4/c26-17-9-19-20(10-22(17)37-25(27,28)29)31-23(30-19)11-18-15-5-1-2-6-16(15)24(36)33(32-18)12-14(34)8-13-4-3-7-21(13)35/h9-10,13,21,35H,1-8,11-12H2,(H,30,31)/t13-,21+/m1/s1
InChIKeyRCYQQTSYMHMIAM-ASSNKEHSSA-N
XLogP4.26
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.95
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-2-[3-[(1R,2S)-2-hydroxycyclopentyl]-2-oxopropyl]-5,6,7,8-tetrahydrophthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-2-[3-[(1R,2S)-2-hydroxycyclopentyl]-2-oxopropyl]-5,6,7,8-tetrahydrophthalazin-1-one?
The IUPAC name of 4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-2-[3-[(1R,2S)-2-hydroxycyclopentyl]-2-oxopropyl]-5,6,7,8-tetrahydrophthalazin-1-one (CID 160590639) is 4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-2-[3-[(1R,2S)-2-hydroxycyclopentyl]-2-oxopropyl]-5,6,7,8-tetrahydrophthalazin-1-one.
What is the SMILES notation for 4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-2-[3-[(1R,2S)-2-hydroxycyclopentyl]-2-oxopropyl]-5,6,7,8-tetrahydrophthalazin-1-one?
The canonical SMILES for 4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-2-[3-[(1R,2S)-2-hydroxycyclopentyl]-2-oxopropyl]-5,6,7,8-tetrahydrophthalazin-1-one is O=C(C[C@H]1CCC[C@@H]1O)Cn1nc(Cc2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c2c(c1=O)CCCC2.
What is the InChIKey of 4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-2-[3-[(1R,2S)-2-hydroxycyclopentyl]-2-oxopropyl]-5,6,7,8-tetrahydrophthalazin-1-one?
The InChIKey is RCYQQTSYMHMIAM-ASSNKEHSSA-N. The full InChI is InChI=1S/C25H26ClF3N4O4/c26-17-9-19-20(10-22(17)37-25(27,28)29)31-23(30-19)11-18-15-5-1-2-6-16(15)24(36)33(32-18)12-14(34)8-13-4-3-7-21(13)35/h9-10,13,21,35H,1-8,11-12H2,(H,30,31)/t13-,21+/m1/s1.
What are the key properties of 4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-2-[3-[(1R,2S)-2-hydroxycyclopentyl]-2-oxopropyl]-5,6,7,8-tetrahydrophthalazin-1-one?
4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-2-[3-[(1R,2S)-2-hydroxycyclopentyl]-2-oxopropyl]-5,6,7,8-tetrahydrophthalazin-1-one has a molecular weight of 538.95 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-2-[3-[(1R,2S)-2-hydroxycyclopentyl]-2-oxopropyl]-5,6,7,8-tetrahydrophthalazin-1-one is sourced from PubChem (CID 160590639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).