tert-butyl 3-[4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]pyrrolidine-1-carboxylate

C26H25ClF3N5O4 — CID 158016164

IUPACtert-butyl 3-[4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(Cc3nc4cc(OC(F)(F)F)c(Cl)cc4[nH]3)c3ccccc3c2=O)C1
InChIInChI=1S/C26H25ClF3N5O4/c1-25(2,3)39-24(37)34-9-8-14(13-34)35-23(36)16-7-5-4-6-15(16)18(33-35)12-22-31-19-10-17(27)21(11-20(19)32-22)38-26(28,29)30/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,31,32)
InChIKeyFFMKIWNRNSTSPX-UHFFFAOYSA-N
MW563.96 g/mol
LogP5.60
Rot. Bonds4

About tert-butyl 3-[4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 158016164) has the molecular formula C26H25ClF3N5O4 and a molecular weight of 563.96 g/mol. Its IUPAC name is tert-butyl 3-[4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]pyrrolidine-1-carboxylate
PubChem CID158016164
Molecular FormulaC26H25ClF3N5O4
Molecular Weight563.96 g/mol
Exact Mass563.15
IUPAC Nametert-butyl 3-[4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(Cc3nc4cc(OC(F)(F)F)c(Cl)cc4[nH]3)c3ccccc3c2=O)C1
InChIInChI=1S/C26H25ClF3N5O4/c1-25(2,3)39-24(37)34-9-8-14(13-34)35-23(36)16-7-5-4-6-15(16)18(33-35)12-22-31-19-10-17(27)21(11-20(19)32-22)38-26(28,29)30/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,31,32)
InChIKeyFFMKIWNRNSTSPX-UHFFFAOYSA-N
XLogP5.60
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.96
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide
CID 166812727
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
2-[4-[(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid
CID 150544317
tert-butyl (3S)-3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylate
CID 170559824
tert-butyl (3R)-3-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 59843243
6-(2,2-difluoroethoxy)-2-[[3-(5-hydroxy-6,6-dimethyl-2-oxoheptyl)-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile
CID 158407152
methyl 2-[4-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)methyl]-8-methyl-1-oxophthalazin-2-yl]acetate
CID 149368289
tert-butyl (3R)-3-[5-bromo-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate
CID 170559367
tert-butyl 4-[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]piperidine-1-carboxylate
CID 70974610
tert-butyl 4-(3-oxo-2H-indazol-1-yl)piperidine-1-carboxylate
CID 155248638
tert-butyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]azetidine-1-carboxylate
CID 147700416
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]pyrrolidine-1-carboxylate (CID 158016164) is tert-butyl 3-[4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2nc(Cc3nc4cc(OC(F)(F)F)c(Cl)cc4[nH]3)c3ccccc3c2=O)C1.
What is the InChIKey of tert-butyl 3-[4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is FFMKIWNRNSTSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N5O4/c1-25(2,3)39-24(37)34-9-8-14(13-34)35-23(36)16-7-5-4-6-15(16)18(33-35)12-22-31-19-10-17(27)21(11-20(19)32-22)38-26(28,29)30/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,31,32).
What are the key properties of tert-butyl 3-[4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 563.96 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158016164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).