methyl (6S)-3-benzyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate

C22H20F3N3O4S — CID 26745450

IUPACmethyl (6S)-3-benzyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ncn(Cc3ccccc3)c2CN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N3O4S/c1-32-21(29)19-11-18-20(27(14-26-18)12-15-6-3-2-4-7-15)13-28(19)33(30,31)17-9-5-8-16(10-17)22(23,24)25/h2-10,14,19H,11-13H2,1H3/t19-/m0/s1
InChIKeyBEBDCQQZIVDYLP-IBGZPJMESA-N
MW479.48 g/mol
LogP3.24
Rot. Bonds5

About methyl (6S)-3-benzyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate

methyl (6S)-3-benzyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 26745450) has the molecular formula C22H20F3N3O4S and a molecular weight of 479.48 g/mol. Its IUPAC name is methyl (6S)-3-benzyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-benzyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
PubChem CID26745450
Molecular FormulaC22H20F3N3O4S
Molecular Weight479.48 g/mol
Exact Mass479.11
IUPAC Namemethyl (6S)-3-benzyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ncn(Cc3ccccc3)c2CN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N3O4S/c1-32-21(29)19-11-18-20(27(14-26-18)12-15-6-3-2-4-7-15)13-28(19)33(30,31)17-9-5-8-16(10-17)22(23,24)25/h2-10,14,19H,11-13H2,1H3/t19-/m0/s1
InChIKeyBEBDCQQZIVDYLP-IBGZPJMESA-N
XLogP3.24
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-benzyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl (6S)-3-benzyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (CID 26745450) is methyl (6S)-3-benzyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl (6S)-3-benzyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl (6S)-3-benzyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is COC(=O)[C@@H]1Cc2ncn(Cc3ccccc3)c2CN1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (6S)-3-benzyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is BEBDCQQZIVDYLP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20F3N3O4S/c1-32-21(29)19-11-18-20(27(14-26-18)12-15-6-3-2-4-7-15)13-28(19)33(30,31)17-9-5-8-16(10-17)22(23,24)25/h2-10,14,19H,11-13H2,1H3/t19-/m0/s1.
What are the key properties of methyl (6S)-3-benzyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
methyl (6S)-3-benzyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 479.48 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-benzyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 26745450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).