N-[(7S,8aS)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methoxy-4-methylsulfanylbenzamide

C23H22F3N3O4S — CID 7050337

IUPACN-[(7S,8aS)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methoxy-4-methylsulfanylbenzamide
SMILESCOc1cc(SC)ccc1C(=O)N[C@H]1CCN2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C23H22F3N3O4S/c1-33-19-12-16(34-2)6-7-17(19)20(30)27-14-8-9-28-18(11-14)21(31)29(22(28)32)15-5-3-4-13(10-15)23(24,25)26/h3-7,10,12,14,18H,8-9,11H2,1-2H3,(H,27,30)/t14-,18-/m0/s1
InChIKeyHJHDQNYMMOLYDR-KSSFIOAISA-N
MW493.51 g/mol
LogP4.17
Rot. Bonds5

About N-[(7S,8aS)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methoxy-4-methylsulfanylbenzamide

N-[(7S,8aS)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methoxy-4-methylsulfanylbenzamide (PubChem CID 7050337) has the molecular formula C23H22F3N3O4S and a molecular weight of 493.51 g/mol. Its IUPAC name is N-[(7S,8aS)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methoxy-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(7S,8aS)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methoxy-4-methylsulfanylbenzamide
PubChem CID7050337
Molecular FormulaC23H22F3N3O4S
Molecular Weight493.51 g/mol
Exact Mass493.13
IUPAC NameN-[(7S,8aS)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methoxy-4-methylsulfanylbenzamide
SMILESCOc1cc(SC)ccc1C(=O)N[C@H]1CCN2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C23H22F3N3O4S/c1-33-19-12-16(34-2)6-7-17(19)20(30)27-14-8-9-28-18(11-14)21(31)29(22(28)32)15-5-3-4-13(10-15)23(24,25)26/h3-7,10,12,14,18H,8-9,11H2,1-2H3,(H,27,30)/t14-,18-/m0/s1
InChIKeyHJHDQNYMMOLYDR-KSSFIOAISA-N
XLogP4.17
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(7S,8aS)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methoxy-4-methylsulfanylbenzamide?
The IUPAC name of N-[(7S,8aS)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methoxy-4-methylsulfanylbenzamide (CID 7050337) is N-[(7S,8aS)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methoxy-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[(7S,8aS)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methoxy-4-methylsulfanylbenzamide?
The canonical SMILES for N-[(7S,8aS)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methoxy-4-methylsulfanylbenzamide is COc1cc(SC)ccc1C(=O)N[C@H]1CCN2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2C1.
What is the InChIKey of N-[(7S,8aS)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methoxy-4-methylsulfanylbenzamide?
The InChIKey is HJHDQNYMMOLYDR-KSSFIOAISA-N. The full InChI is InChI=1S/C23H22F3N3O4S/c1-33-19-12-16(34-2)6-7-17(19)20(30)27-14-8-9-28-18(11-14)21(31)29(22(28)32)15-5-3-4-13(10-15)23(24,25)26/h3-7,10,12,14,18H,8-9,11H2,1-2H3,(H,27,30)/t14-,18-/m0/s1.
What are the key properties of N-[(7S,8aS)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methoxy-4-methylsulfanylbenzamide?
N-[(7S,8aS)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methoxy-4-methylsulfanylbenzamide has a molecular weight of 493.51 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,8aS)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methoxy-4-methylsulfanylbenzamide is sourced from PubChem (CID 7050337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).