N-[(7aS)-7a-methyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-6-yl]-4-chlorobenzamide

C21H19ClF3N3O3 — CID 163440671

IUPACN-[(7aS)-7a-methyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-6-yl]-4-chlorobenzamide
SMILESC[C@@]12CC(NC(=O)c3ccc(Cl)cc3)CN1C(=O)N(c1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C21H19ClF3N3O3/c1-20-10-15(26-18(29)13-2-4-14(22)5-3-13)11-28(20)19(30)27(12-20)16-6-8-17(9-7-16)31-21(23,24)25/h2-9,15H,10-12H2,1H3,(H,26,29)/t15?,20-/m0/s1
InChIKeyAYGKEFQCMVGBQF-MBABXSBOSA-N
MW453.85 g/mol
LogP4.44
Rot. Bonds4

About N-[(7aS)-7a-methyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-6-yl]-4-chlorobenzamide

N-[(7aS)-7a-methyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-6-yl]-4-chlorobenzamide (PubChem CID 163440671) has the molecular formula C21H19ClF3N3O3 and a molecular weight of 453.85 g/mol. Its IUPAC name is N-[(7aS)-7a-methyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-6-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(7aS)-7a-methyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-6-yl]-4-chlorobenzamide
PubChem CID163440671
Molecular FormulaC21H19ClF3N3O3
Molecular Weight453.85 g/mol
Exact Mass453.11
IUPAC NameN-[(7aS)-7a-methyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-6-yl]-4-chlorobenzamide
SMILESC[C@@]12CC(NC(=O)c3ccc(Cl)cc3)CN1C(=O)N(c1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C21H19ClF3N3O3/c1-20-10-15(26-18(29)13-2-4-14(22)5-3-13)11-28(20)19(30)27(12-20)16-6-8-17(9-7-16)31-21(23,24)25/h2-9,15H,10-12H2,1H3,(H,26,29)/t15?,20-/m0/s1
InChIKeyAYGKEFQCMVGBQF-MBABXSBOSA-N
XLogP4.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(7aS)-7a-methyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-6-yl]-4-chlorobenzamide?
The IUPAC name of N-[(7aS)-7a-methyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-6-yl]-4-chlorobenzamide (CID 163440671) is N-[(7aS)-7a-methyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-6-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[(7aS)-7a-methyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-6-yl]-4-chlorobenzamide?
The canonical SMILES for N-[(7aS)-7a-methyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-6-yl]-4-chlorobenzamide is C[C@@]12CC(NC(=O)c3ccc(Cl)cc3)CN1C(=O)N(c1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of N-[(7aS)-7a-methyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-6-yl]-4-chlorobenzamide?
The InChIKey is AYGKEFQCMVGBQF-MBABXSBOSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3/c1-20-10-15(26-18(29)13-2-4-14(22)5-3-13)11-28(20)19(30)27(12-20)16-6-8-17(9-7-16)31-21(23,24)25/h2-9,15H,10-12H2,1H3,(H,26,29)/t15?,20-/m0/s1.
What are the key properties of N-[(7aS)-7a-methyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-6-yl]-4-chlorobenzamide?
N-[(7aS)-7a-methyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-6-yl]-4-chlorobenzamide has a molecular weight of 453.85 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7aS)-7a-methyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-6-yl]-4-chlorobenzamide is sourced from PubChem (CID 163440671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).