N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-3,3-dimethylbutanamide

C19H24F3N3O3 — CID 70976059

IUPACN-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)N[C@@H]1C[C@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)N2C1
InChIInChI=1S/C19H24F3N3O3/c1-18(2,3)9-16(26)23-12-8-14-11-25(17(27)24(14)10-12)13-4-6-15(7-5-13)28-19(20,21)22/h4-7,12,14H,8-11H2,1-3H3,(H,23,26)/t12-,14+/m1/s1
InChIKeyBSVABMIZHVJGOW-OCCSQVGLSA-N
MW399.41 g/mol
LogP3.52
Rot. Bonds4

About N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-3,3-dimethylbutanamide

N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-3,3-dimethylbutanamide (PubChem CID 70976059) has the molecular formula C19H24F3N3O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-3,3-dimethylbutanamide
PubChem CID70976059
Molecular FormulaC19H24F3N3O3
Molecular Weight399.41 g/mol
Exact Mass399.18
IUPAC NameN-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)N[C@@H]1C[C@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)N2C1
InChIInChI=1S/C19H24F3N3O3/c1-18(2,3)9-16(26)23-12-8-14-11-25(17(27)24(14)10-12)13-4-6-15(7-5-13)28-19(20,21)22/h4-7,12,14H,8-11H2,1-3H3,(H,23,26)/t12-,14+/m1/s1
InChIKeyBSVABMIZHVJGOW-OCCSQVGLSA-N
XLogP3.52
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-3,3-dimethylbutanamide (CID 70976059) is N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)N[C@@H]1C[C@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)N2C1.
What is the InChIKey of N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-3,3-dimethylbutanamide?
The InChIKey is BSVABMIZHVJGOW-OCCSQVGLSA-N. The full InChI is InChI=1S/C19H24F3N3O3/c1-18(2,3)9-16(26)23-12-8-14-11-25(17(27)24(14)10-12)13-4-6-15(7-5-13)28-19(20,21)22/h4-7,12,14H,8-11H2,1-3H3,(H,23,26)/t12-,14+/m1/s1.
What are the key properties of N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-3,3-dimethylbutanamide?
N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-3,3-dimethylbutanamide has a molecular weight of 399.41 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 70976059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).