methyl (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate

C24H24F3N3O4 — CID 67421212

IUPACmethyl (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc1n2C[C@H](NC(=O)OC(C)(C)C)[C@@H](c2cc(F)c(F)cc2F)C1
InChIInChI=1S/C24H24F3N3O4/c1-24(2,3)34-23(32)29-19-11-30-20-6-5-12(22(31)33-4)7-18(20)28-21(30)9-14(19)13-8-16(26)17(27)10-15(13)25/h5-8,10,14,19H,9,11H2,1-4H3,(H,29,32)/t14-,19+/m1/s1
InChIKeyGFTGMLWOVXWJTQ-KUHUBIRLSA-N
MW475.47 g/mol
LogP4.47
Rot. Bonds3

About methyl (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate

methyl (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate (PubChem CID 67421212) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is methyl (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate
PubChem CID67421212
Molecular FormulaC24H24F3N3O4
Molecular Weight475.47 g/mol
Exact Mass475.17
IUPAC Namemethyl (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc1n2C[C@H](NC(=O)OC(C)(C)C)[C@@H](c2cc(F)c(F)cc2F)C1
InChIInChI=1S/C24H24F3N3O4/c1-24(2,3)34-23(32)29-19-11-30-20-6-5-12(22(31)33-4)7-18(20)28-21(30)9-14(19)13-8-16(26)17(27)10-15(13)25/h5-8,10,14,19H,9,11H2,1-4H3,(H,29,32)/t14-,19+/m1/s1
InChIKeyGFTGMLWOVXWJTQ-KUHUBIRLSA-N
XLogP4.47
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate?
The IUPAC name of methyl (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate (CID 67421212) is methyl (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate.
What is the SMILES notation for methyl (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate?
The canonical SMILES for methyl (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate is COC(=O)c1ccc2c(c1)nc1n2C[C@H](NC(=O)OC(C)(C)C)[C@@H](c2cc(F)c(F)cc2F)C1.
What is the InChIKey of methyl (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate?
The InChIKey is GFTGMLWOVXWJTQ-KUHUBIRLSA-N. The full InChI is InChI=1S/C24H24F3N3O4/c1-24(2,3)34-23(32)29-19-11-30-20-6-5-12(22(31)33-4)7-18(20)28-21(30)9-14(19)13-8-16(26)17(27)10-15(13)25/h5-8,10,14,19H,9,11H2,1-4H3,(H,29,32)/t14-,19+/m1/s1.
What are the key properties of methyl (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate?
methyl (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate has a molecular weight of 475.47 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate is sourced from PubChem (CID 67421212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).