3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoro-N-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]benzenecarboximidate

C39H37Cl2F3N4O2S — CID 53251900

IUPAC3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoro-N-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]benzenecarboximidate
SMILESCOc1cc(C(C)(C)c2cnc(SCc3c(F)cc(/C([O-])=N/[C@H]4CC[N+](C)(Cc5ccc(F)cc5)C4)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C39H37Cl2F3N4O2S/c1-39(2,26-7-14-32(40)35(19-26)50-4)36-20-45-38(47(36)30-12-10-28(43)11-13-30)51-23-31-33(41)17-25(18-34(31)44)37(49)46-29-15-16-48(3,22-29)21-24-5-8-27(42)9-6-24/h5-14,17-20,29H,15-16,21-23H2,1-4H3/t29-,48?/m0/s1
InChIKeyVZOHIVLDZHKCCT-AOPCHTBDSA-N
MW753.72 g/mol
LogP8.75
Rot. Bonds11

About 3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoro-N-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]benzenecarboximidate

3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoro-N-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]benzenecarboximidate (PubChem CID 53251900) has the molecular formula C39H37Cl2F3N4O2S and a molecular weight of 753.72 g/mol. Its IUPAC name is 3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoro-N-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]benzenecarboximidate.

Molecular Properties

Compound Name3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoro-N-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]benzenecarboximidate
PubChem CID53251900
Molecular FormulaC39H37Cl2F3N4O2S
Molecular Weight753.72 g/mol
Exact Mass752.20
IUPAC Name3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoro-N-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]benzenecarboximidate
SMILESCOc1cc(C(C)(C)c2cnc(SCc3c(F)cc(/C([O-])=N/[C@H]4CC[N+](C)(Cc5ccc(F)cc5)C4)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C39H37Cl2F3N4O2S/c1-39(2,26-7-14-32(40)35(19-26)50-4)36-20-45-38(47(36)30-12-10-28(43)11-13-30)51-23-31-33(41)17-25(18-34(31)44)37(49)46-29-15-16-48(3,22-29)21-24-5-8-27(42)9-6-24/h5-14,17-20,29H,15-16,21-23H2,1-4H3/t29-,48?/m0/s1
InChIKeyVZOHIVLDZHKCCT-AOPCHTBDSA-N
XLogP8.75
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.72
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoro-N-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]benzenecarboximidate?
The IUPAC name of 3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoro-N-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]benzenecarboximidate (CID 53251900) is 3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoro-N-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]benzenecarboximidate.
What is the SMILES notation for 3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoro-N-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]benzenecarboximidate?
The canonical SMILES for 3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoro-N-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]benzenecarboximidate is COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(/C([O-])=N/[C@H]4CC[N+](C)(Cc5ccc(F)cc5)C4)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl.
What is the InChIKey of 3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoro-N-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]benzenecarboximidate?
The InChIKey is VZOHIVLDZHKCCT-AOPCHTBDSA-N. The full InChI is InChI=1S/C39H37Cl2F3N4O2S/c1-39(2,26-7-14-32(40)35(19-26)50-4)36-20-45-38(47(36)30-12-10-28(43)11-13-30)51-23-31-33(41)17-25(18-34(31)44)37(49)46-29-15-16-48(3,22-29)21-24-5-8-27(42)9-6-24/h5-14,17-20,29H,15-16,21-23H2,1-4H3/t29-,48?/m0/s1.
What are the key properties of 3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoro-N-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]benzenecarboximidate?
3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoro-N-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]benzenecarboximidate has a molecular weight of 753.72 g/mol, XLogP of 8.75, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoro-N-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]benzenecarboximidate is sourced from PubChem (CID 53251900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).