[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(benzimidazol-1-yl)acetate

C27H24Cl2F2N3O4+ — CID 140605772

IUPAC[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(benzimidazol-1-yl)acetate
SMILESO=C(Cn1cnc2ccccc21)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C27H23Cl2F2N3O4/c28-19-11-32-12-20(29)18(19)10-24(37-26(35)13-34-15-33-21-3-1-2-4-22(21)34)17-7-8-23(38-27(30)31)25(9-17)36-14-16-5-6-16/h1-4,7-9,11-12,15-16,24,27H,5-6,10,13-14H2/p+1/t24-/m0/s1
InChIKeyWNKWIVUZGOEZJA-DEOSSOPVSA-O
MW563.41 g/mol
LogP6.07
Rot. Bonds11

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(benzimidazol-1-yl)acetate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(benzimidazol-1-yl)acetate (PubChem CID 140605772) has the molecular formula C27H24Cl2F2N3O4+ and a molecular weight of 563.41 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(benzimidazol-1-yl)acetate.

Molecular Properties

Compound Name[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(benzimidazol-1-yl)acetate
PubChem CID140605772
Molecular FormulaC27H24Cl2F2N3O4+
Molecular Weight563.41 g/mol
Exact Mass562.11
IUPAC Name[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(benzimidazol-1-yl)acetate
SMILESO=C(Cn1cnc2ccccc21)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C27H23Cl2F2N3O4/c28-19-11-32-12-20(29)18(19)10-24(37-26(35)13-34-15-33-21-3-1-2-4-22(21)34)17-7-8-23(38-27(30)31)25(9-17)36-14-16-5-6-16/h1-4,7-9,11-12,15-16,24,27H,5-6,10,13-14H2/p+1/t24-/m0/s1
InChIKeyWNKWIVUZGOEZJA-DEOSSOPVSA-O
XLogP6.07
TPSA76.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.41
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate
CID 140605754
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(5-amino-1,3-dioxoisoindol-2-yl)acetate hydroxide
CID 162322135
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[3-(2-morpholin-4-ylethyl)-2,4-dioxoquinazolin-1-yl]acetate
CID 140605747
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 1-(benzenesulfonyl)azetidine-3-carboxylate hydroxide
CID 162310793
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-amino-4-methoxybenzoate
CID 140642646
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate hydroxide
CID 160902286
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] propanoate
CID 71174216
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoate
CID 140642645
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2R)-2-[benzenesulfonyl(methyl)amino]propanoate
CID 140642069
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonyl)morpholine-2-carboxylate
CID 140603733
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetate hydroxide
CID 158416772
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[5-(methanesulfonamido)-2,3-dioxoindol-1-yl]acetate
CID 140605713

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(benzimidazol-1-yl)acetate?
The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(benzimidazol-1-yl)acetate (CID 140605772) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(benzimidazol-1-yl)acetate.
What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(benzimidazol-1-yl)acetate?
The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(benzimidazol-1-yl)acetate is O=C(Cn1cnc2ccccc21)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.
What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(benzimidazol-1-yl)acetate?
The InChIKey is WNKWIVUZGOEZJA-DEOSSOPVSA-O. The full InChI is InChI=1S/C27H23Cl2F2N3O4/c28-19-11-32-12-20(29)18(19)10-24(37-26(35)13-34-15-33-21-3-1-2-4-22(21)34)17-7-8-23(38-27(30)31)25(9-17)36-14-16-5-6-16/h1-4,7-9,11-12,15-16,24,27H,5-6,10,13-14H2/p+1/t24-/m0/s1.
What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(benzimidazol-1-yl)acetate?
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(benzimidazol-1-yl)acetate has a molecular weight of 563.41 g/mol, XLogP of 6.07, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(benzimidazol-1-yl)acetate is sourced from PubChem (CID 140605772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).