[(1S,3'S)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone

C24H29F4N3O3 — CID 59053850

IUPAC[(1S,3'S)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CC[C@]3(c4ccc(C(F)(F)F)n4CCN3C)[C@@H](F)C2)ccc1OC(C)C
InChIInChI=1S/C24H29F4N3O3/c1-15(2)34-17-6-5-16(13-18(17)33-4)22(32)30-10-9-23(19(25)14-30)20-7-8-21(24(26,27)28)31(20)12-11-29(23)3/h5-8,13,15,19H,9-12,14H2,1-4H3/t19-,23+/m0/s1
InChIKeyQYBDDFCEJOKDBN-WMZHIEFXSA-N
MW483.51 g/mol
LogP4.33
Rot. Bonds4

About [(1S,3'S)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone

[(1S,3'S)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone (PubChem CID 59053850) has the molecular formula C24H29F4N3O3 and a molecular weight of 483.51 g/mol. Its IUPAC name is [(1S,3'S)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[(1S,3'S)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
PubChem CID59053850
Molecular FormulaC24H29F4N3O3
Molecular Weight483.51 g/mol
Exact Mass483.21
IUPAC Name[(1S,3'S)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CC[C@]3(c4ccc(C(F)(F)F)n4CCN3C)[C@@H](F)C2)ccc1OC(C)C
InChIInChI=1S/C24H29F4N3O3/c1-15(2)34-17-6-5-16(13-18(17)33-4)22(32)30-10-9-23(19(25)14-30)20-7-8-21(24(26,27)28)31(20)12-11-29(23)3/h5-8,13,15,19H,9-12,14H2,1-4H3/t19-,23+/m0/s1
InChIKeyQYBDDFCEJOKDBN-WMZHIEFXSA-N
XLogP4.33
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,3'S)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,3'S)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone?
The IUPAC name of [(1S,3'S)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone (CID 59053850) is [(1S,3'S)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [(1S,3'S)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [(1S,3'S)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone is COc1cc(C(=O)N2CC[C@]3(c4ccc(C(F)(F)F)n4CCN3C)[C@@H](F)C2)ccc1OC(C)C.
What is the InChIKey of [(1S,3'S)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone?
The InChIKey is QYBDDFCEJOKDBN-WMZHIEFXSA-N. The full InChI is InChI=1S/C24H29F4N3O3/c1-15(2)34-17-6-5-16(13-18(17)33-4)22(32)30-10-9-23(19(25)14-30)20-7-8-21(24(26,27)28)31(20)12-11-29(23)3/h5-8,13,15,19H,9-12,14H2,1-4H3/t19-,23+/m0/s1.
What are the key properties of [(1S,3'S)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone?
[(1S,3'S)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone has a molecular weight of 483.51 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3'S)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 59053850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).