(6S)-5-(2,2-diphenylacetyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid

C29H24F3N3O3 — CID 14457550

IUPAC(6S)-5-(2,2-diphenylacetyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c(ncn2Cc2ccc(C(F)(F)F)cc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H24F3N3O3/c30-29(31,32)22-13-11-19(12-14-22)16-34-18-33-23-17-35(25(28(37)38)15-24(23)34)27(36)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,18,25-26H,15-17H2,(H,37,38)/t25-/m0/s1
InChIKeyYDHFSOQIWXLFFJ-VWLOTQADSA-N
MW519.52 g/mol
LogP5.12
Rot. Bonds6

About (6S)-5-(2,2-diphenylacetyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid

(6S)-5-(2,2-diphenylacetyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 14457550) has the molecular formula C29H24F3N3O3 and a molecular weight of 519.52 g/mol. Its IUPAC name is (6S)-5-(2,2-diphenylacetyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-5-(2,2-diphenylacetyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID14457550
Molecular FormulaC29H24F3N3O3
Molecular Weight519.52 g/mol
Exact Mass519.18
IUPAC Name(6S)-5-(2,2-diphenylacetyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c(ncn2Cc2ccc(C(F)(F)F)cc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H24F3N3O3/c30-29(31,32)22-13-11-19(12-14-22)16-34-18-33-23-17-35(25(28(37)38)15-24(23)34)27(36)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,18,25-26H,15-17H2,(H,37,38)/t25-/m0/s1
InChIKeyYDHFSOQIWXLFFJ-VWLOTQADSA-N
XLogP5.12
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-(2,2-diphenylacetyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (6S)-5-(2,2-diphenylacetyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 14457550) is (6S)-5-(2,2-diphenylacetyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (6S)-5-(2,2-diphenylacetyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (6S)-5-(2,2-diphenylacetyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is O=C(O)[C@@H]1Cc2c(ncn2Cc2ccc(C(F)(F)F)cc2)CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (6S)-5-(2,2-diphenylacetyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is YDHFSOQIWXLFFJ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H24F3N3O3/c30-29(31,32)22-13-11-19(12-14-22)16-34-18-33-23-17-35(25(28(37)38)15-24(23)34)27(36)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,18,25-26H,15-17H2,(H,37,38)/t25-/m0/s1.
What are the key properties of (6S)-5-(2,2-diphenylacetyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
(6S)-5-(2,2-diphenylacetyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 519.52 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-(2,2-diphenylacetyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 14457550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).