(2,2,2-trifluoroacetyl) (6S)-1-[(4-amino-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate

C31H27F3N4O4 — CID 175395203

IUPAC(2,2,2-trifluoroacetyl) (6S)-1-[(4-amino-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCc1cc(Cn2cnc3c2C[C@@H](C(=O)OC(=O)C(F)(F)F)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N
InChIInChI=1S/C31H27F3N4O4/c1-19-14-20(12-13-23(19)35)16-37-18-36-24-17-38(26(15-25(24)37)29(40)42-30(41)31(32,33)34)28(39)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-14,18,26-27H,15-17,35H2,1H3/t26-/m0/s1
InChIKeyBXABIJDGZDUFBL-SANMLTNESA-N
MW576.58 g/mol
LogP4.54
Rot. Bonds6

About (2,2,2-trifluoroacetyl) (6S)-1-[(4-amino-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate

(2,2,2-trifluoroacetyl) (6S)-1-[(4-amino-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 175395203) has the molecular formula C31H27F3N4O4 and a molecular weight of 576.58 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (6S)-1-[(4-amino-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (6S)-1-[(4-amino-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
PubChem CID175395203
Molecular FormulaC31H27F3N4O4
Molecular Weight576.58 g/mol
Exact Mass576.20
IUPAC Name(2,2,2-trifluoroacetyl) (6S)-1-[(4-amino-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCc1cc(Cn2cnc3c2C[C@@H](C(=O)OC(=O)C(F)(F)F)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N
InChIInChI=1S/C31H27F3N4O4/c1-19-14-20(12-13-23(19)35)16-37-18-36-24-17-38(26(15-25(24)37)29(40)42-30(41)31(32,33)34)28(39)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-14,18,26-27H,15-17,35H2,1H3/t26-/m0/s1
InChIKeyBXABIJDGZDUFBL-SANMLTNESA-N
XLogP4.54
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) (6S)-1-[(4-amino-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (6S)-1-[(4-amino-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) (6S)-1-[(4-amino-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (CID 175395203) is (2,2,2-trifluoroacetyl) (6S)-1-[(4-amino-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (6S)-1-[(4-amino-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (6S)-1-[(4-amino-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is Cc1cc(Cn2cnc3c2C[C@@H](C(=O)OC(=O)C(F)(F)F)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N.
What is the InChIKey of (2,2,2-trifluoroacetyl) (6S)-1-[(4-amino-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is BXABIJDGZDUFBL-SANMLTNESA-N. The full InChI is InChI=1S/C31H27F3N4O4/c1-19-14-20(12-13-23(19)35)16-37-18-36-24-17-38(26(15-25(24)37)29(40)42-30(41)31(32,33)34)28(39)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-14,18,26-27H,15-17,35H2,1H3/t26-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (6S)-1-[(4-amino-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
(2,2,2-trifluoroacetyl) (6S)-1-[(4-amino-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 576.58 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (6S)-1-[(4-amino-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 175395203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).