(6S)-N-benzyl-5-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide

C22H21F3N4O2 — CID 25338874

IUPAC(6S)-N-benzyl-5-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1Cc2nc[nH]c2CN1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)31-17-8-4-7-16(9-17)12-29-13-19-18(27-14-28-19)10-20(29)21(30)26-11-15-5-2-1-3-6-15/h1-9,14,20H,10-13H2,(H,26,30)(H,27,28)/t20-/m0/s1
InChIKeyDIRUBBOXLOHBLA-FQEVSTJZSA-N
MW430.43 g/mol
LogP3.55
Rot. Bonds6

About (6S)-N-benzyl-5-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide

(6S)-N-benzyl-5-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide (PubChem CID 25338874) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is (6S)-N-benzyl-5-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-benzyl-5-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide
PubChem CID25338874
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name(6S)-N-benzyl-5-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1Cc2nc[nH]c2CN1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)31-17-8-4-7-16(9-17)12-29-13-19-18(27-14-28-19)10-20(29)21(30)26-11-15-5-2-1-3-6-15/h1-9,14,20H,10-13H2,(H,26,30)(H,27,28)/t20-/m0/s1
InChIKeyDIRUBBOXLOHBLA-FQEVSTJZSA-N
XLogP3.55
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-1-(2-(1H-imidazol-4-yl)acetyl)-4-benzyl-N-(4-(4-fluorophenoxy)phenyl)piperazine-2-carboxamide
CID 56954241
5-[(6S)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 26745040
(6S)-6-(1H-imidazol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
CID 53305574
(6R)-6-(1H-imidazol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
CID 53305575
1-(3-methoxybenzyl)-3-(2-methylphenyl)-3,7-dihydro-1H-purine-2,6-dione
CID 2823539
3-methoxy-N-(2-oxo-2-(1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)ethyl)benzamide
CID 17583878
N-[2-(3-chlorophenyl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide
CID 11477456
1-[(3-methoxyphenyl)methyl]-N-[(5-methyl-1H-imidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 24791448
2-(4-Ethoxyphenyl)-1-(1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)ethanone
CID 17583628
5-[(6S)-5-[(4-methoxyphenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 26744772
5-[4-(Trifluoromethoxy)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-C]pyridine
CID 20803074
(2R)-2-amino-3-(1H-imidazol-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 146440120

Frequently Asked Questions

What is the IUPAC name of (6S)-N-benzyl-5-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide?
The IUPAC name of (6S)-N-benzyl-5-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide (CID 25338874) is (6S)-N-benzyl-5-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide.
What is the SMILES notation for (6S)-N-benzyl-5-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide?
The canonical SMILES for (6S)-N-benzyl-5-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide is O=C(NCc1ccccc1)[C@@H]1Cc2nc[nH]c2CN1Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of (6S)-N-benzyl-5-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide?
The InChIKey is DIRUBBOXLOHBLA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c23-22(24,25)31-17-8-4-7-16(9-17)12-29-13-19-18(27-14-28-19)10-20(29)21(30)26-11-15-5-2-1-3-6-15/h1-9,14,20H,10-13H2,(H,26,30)(H,27,28)/t20-/m0/s1.
What are the key properties of (6S)-N-benzyl-5-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide?
(6S)-N-benzyl-5-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide has a molecular weight of 430.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-benzyl-5-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide is sourced from PubChem (CID 25338874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).