5-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-d]imidazol-2-one

C17H21F3N4O — CID 70311649

IUPAC5-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-d]imidazol-2-one
SMILESNC1C[C@@H](N2CC3NC(=O)NC3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C17H21F3N4O/c18-11-5-13(20)12(19)4-10(11)9-2-1-8(3-14(9)21)24-6-15-16(7-24)23-17(25)22-15/h4-5,8-9,14-16H,1-3,6-7,21H2,(H2,22,23,25)/t8-,9+,14?,15?,16?/m0/s1
InChIKeyADSLSRXFTIYBRF-UUNGBIPWSA-N
MW354.38 g/mol
LogP1.43
Rot. Bonds2

About 5-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-d]imidazol-2-one

5-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-d]imidazol-2-one (PubChem CID 70311649) has the molecular formula C17H21F3N4O and a molecular weight of 354.38 g/mol. Its IUPAC name is 5-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name5-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-d]imidazol-2-one
PubChem CID70311649
Molecular FormulaC17H21F3N4O
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC Name5-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-d]imidazol-2-one
SMILESNC1C[C@@H](N2CC3NC(=O)NC3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C17H21F3N4O/c18-11-5-13(20)12(19)4-10(11)9-2-1-8(3-14(9)21)24-6-15-16(7-24)23-17(25)22-15/h4-5,8-9,14-16H,1-3,6-7,21H2,(H2,22,23,25)/t8-,9+,14?,15?,16?/m0/s1
InChIKeyADSLSRXFTIYBRF-UUNGBIPWSA-N
XLogP1.43
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-d]imidazol-2-one?
The IUPAC name of 5-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-d]imidazol-2-one (CID 70311649) is 5-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-d]imidazol-2-one.
What is the SMILES notation for 5-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-d]imidazol-2-one?
The canonical SMILES for 5-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-d]imidazol-2-one is NC1C[C@@H](N2CC3NC(=O)NC3C2)CC[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of 5-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-d]imidazol-2-one?
The InChIKey is ADSLSRXFTIYBRF-UUNGBIPWSA-N. The full InChI is InChI=1S/C17H21F3N4O/c18-11-5-13(20)12(19)4-10(11)9-2-1-8(3-14(9)21)24-6-15-16(7-24)23-17(25)22-15/h4-5,8-9,14-16H,1-3,6-7,21H2,(H2,22,23,25)/t8-,9+,14?,15?,16?/m0/s1.
What are the key properties of 5-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-d]imidazol-2-one?
5-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-d]imidazol-2-one has a molecular weight of 354.38 g/mol, XLogP of 1.43, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-d]imidazol-2-one is sourced from PubChem (CID 70311649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).