[(1S,2S)-6-fluoro-2-[2-[4-(4-imidazol-1-ylphenyl)butyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate

C32H42FN3O3 — CID 18631065

IUPAC[(1S,2S)-6-fluoro-2-[2-[4-(4-imidazol-1-ylphenyl)butyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@]1(CCN(C)CCCCc2ccc(-n3ccnc3)cc2)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIInChI=1S/C32H42FN3O3/c1-24(2)31-29-13-10-27(33)21-26(29)14-15-32(31,39-30(37)22-38-4)16-19-35(3)18-6-5-7-25-8-11-28(12-9-25)36-20-17-34-23-36/h8-13,17,20-21,23-24,31H,5-7,14-16,18-19,22H2,1-4H3/t31-,32-/m0/s1
InChIKeyORRNLLRPCHLROG-ACHIHNKUSA-N
MW535.70 g/mol
LogP5.97
Rot. Bonds13

About [(1S,2S)-6-fluoro-2-[2-[4-(4-imidazol-1-ylphenyl)butyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate

[(1S,2S)-6-fluoro-2-[2-[4-(4-imidazol-1-ylphenyl)butyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (PubChem CID 18631065) has the molecular formula C32H42FN3O3 and a molecular weight of 535.70 g/mol. Its IUPAC name is [(1S,2S)-6-fluoro-2-[2-[4-(4-imidazol-1-ylphenyl)butyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[(1S,2S)-6-fluoro-2-[2-[4-(4-imidazol-1-ylphenyl)butyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
PubChem CID18631065
Molecular FormulaC32H42FN3O3
Molecular Weight535.70 g/mol
Exact Mass535.32
IUPAC Name[(1S,2S)-6-fluoro-2-[2-[4-(4-imidazol-1-ylphenyl)butyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@]1(CCN(C)CCCCc2ccc(-n3ccnc3)cc2)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIInChI=1S/C32H42FN3O3/c1-24(2)31-29-13-10-27(33)21-26(29)14-15-32(31,39-30(37)22-38-4)16-19-35(3)18-6-5-7-25-8-11-28(12-9-25)36-20-17-34-23-36/h8-13,17,20-21,23-24,31H,5-7,14-16,18-19,22H2,1-4H3/t31-,32-/m0/s1
InChIKeyORRNLLRPCHLROG-ACHIHNKUSA-N
XLogP5.97
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.70
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-6-fluoro-2-[2-[4-(4-imidazol-1-ylphenyl)butyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
The IUPAC name of [(1S,2S)-6-fluoro-2-[2-[4-(4-imidazol-1-ylphenyl)butyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (CID 18631065) is [(1S,2S)-6-fluoro-2-[2-[4-(4-imidazol-1-ylphenyl)butyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate.
What is the SMILES notation for [(1S,2S)-6-fluoro-2-[2-[4-(4-imidazol-1-ylphenyl)butyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
The canonical SMILES for [(1S,2S)-6-fluoro-2-[2-[4-(4-imidazol-1-ylphenyl)butyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate is COCC(=O)O[C@]1(CCN(C)CCCCc2ccc(-n3ccnc3)cc2)CCc2cc(F)ccc2[C@@H]1C(C)C.
What is the InChIKey of [(1S,2S)-6-fluoro-2-[2-[4-(4-imidazol-1-ylphenyl)butyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
The InChIKey is ORRNLLRPCHLROG-ACHIHNKUSA-N. The full InChI is InChI=1S/C32H42FN3O3/c1-24(2)31-29-13-10-27(33)21-26(29)14-15-32(31,39-30(37)22-38-4)16-19-35(3)18-6-5-7-25-8-11-28(12-9-25)36-20-17-34-23-36/h8-13,17,20-21,23-24,31H,5-7,14-16,18-19,22H2,1-4H3/t31-,32-/m0/s1.
What are the key properties of [(1S,2S)-6-fluoro-2-[2-[4-(4-imidazol-1-ylphenyl)butyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
[(1S,2S)-6-fluoro-2-[2-[4-(4-imidazol-1-ylphenyl)butyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate has a molecular weight of 535.70 g/mol, XLogP of 5.97, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-6-fluoro-2-[2-[4-(4-imidazol-1-ylphenyl)butyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate is sourced from PubChem (CID 18631065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).