2-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one

C19H22F3N3O2 — CID 134794941

IUPAC2-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC(N2CC3CCCN3C2=O)CC1
InChIInChI=1S/C19H22F3N3O2/c20-19(21,22)14-5-3-13(4-6-14)17(26)23-10-7-15(8-11-23)25-12-16-2-1-9-24(16)18(25)27/h3-6,15-16H,1-2,7-12H2
InChIKeySIOXQLHVKFANGC-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.21
Rot. Bonds2

About 2-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one

2-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 134794941) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is 2-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name2-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID134794941
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Name2-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC(N2CC3CCCN3C2=O)CC1
InChIInChI=1S/C19H22F3N3O2/c20-19(21,22)14-5-3-13(4-6-14)17(26)23-10-7-15(8-11-23)25-12-16-2-1-9-24(16)18(25)27/h3-6,15-16H,1-2,7-12H2
InChIKeySIOXQLHVKFANGC-UHFFFAOYSA-N
XLogP3.21
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of 2-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (CID 134794941) is 2-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for 2-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for 2-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is O=C(c1ccc(C(F)(F)F)cc1)N1CCC(N2CC3CCCN3C2=O)CC1.
What is the InChIKey of 2-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is SIOXQLHVKFANGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c20-19(21,22)14-5-3-13(4-6-14)17(26)23-10-7-15(8-11-23)25-12-16-2-1-9-24(16)18(25)27/h3-6,15-16H,1-2,7-12H2.
What are the key properties of 2-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
2-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 381.40 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 134794941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).