(1S)-1-[3-(cyclopropyloxymethyl)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanol

C19H20Cl2F2NO3+ — CID 159814042

IUPAC(1S)-1-[3-(cyclopropyloxymethyl)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanol
SMILESC[n+]1cc(Cl)c(C[C@H](O)c2ccc(OC(F)F)c(COC3CC3)c2)c(Cl)c1
InChIInChI=1S/C19H20Cl2F2NO3/c1-24-8-15(20)14(16(21)9-24)7-17(25)11-2-5-18(27-19(22)23)12(6-11)10-26-13-3-4-13/h2,5-6,8-9,13,17,19,25H,3-4,7,10H2,1H3/q+1/t17-/m0/s1
InChIKeyGNDDCNYOHBGIHS-KRWDZBQOSA-N
MW419.28 g/mol
LogP4.37
Rot. Bonds8

About (1S)-1-[3-(cyclopropyloxymethyl)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanol

(1S)-1-[3-(cyclopropyloxymethyl)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanol (PubChem CID 159814042) has the molecular formula C19H20Cl2F2NO3+ and a molecular weight of 419.28 g/mol. Its IUPAC name is (1S)-1-[3-(cyclopropyloxymethyl)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-[3-(cyclopropyloxymethyl)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanol
PubChem CID159814042
Molecular FormulaC19H20Cl2F2NO3+
Molecular Weight419.28 g/mol
Exact Mass418.08
IUPAC Name(1S)-1-[3-(cyclopropyloxymethyl)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanol
SMILESC[n+]1cc(Cl)c(C[C@H](O)c2ccc(OC(F)F)c(COC3CC3)c2)c(Cl)c1
InChIInChI=1S/C19H20Cl2F2NO3/c1-24-8-15(20)14(16(21)9-24)7-17(25)11-2-5-18(27-19(22)23)12(6-11)10-26-13-3-4-13/h2,5-6,8-9,13,17,19,25H,3-4,7,10H2,1H3/q+1/t17-/m0/s1
InChIKeyGNDDCNYOHBGIHS-KRWDZBQOSA-N
XLogP4.37
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[3-(cyclopropyloxymethyl)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethanol
CID 118033202
2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propoxyphenyl]ethanol
CID 90186728
1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol hydroxide
CID 162338970
1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol
CID 71092576
[5-chlorooxy-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-pyridinyl] hypochlorite
CID 134323952
(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethanol
CID 129109350
2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[2,3,6-trideuterio-4-(difluoromethoxy)-5-methoxyphenyl]ethanol
CID 118117236
[2-(cyclopropylmethoxy)-4-[2-(3,5-dichloro-4-pyridinyl)-1-hydroxyethyl]phenyl] hypofluorite
CID 70861939
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-hydroxyacetate
CID 86679512
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] [3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl carbonate
CID 89460016
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-hydroxy-4-methoxybenzoate
CID 90187261
3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]propyl]pyridine
CID 71201853

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(cyclopropyloxymethyl)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanol?
The IUPAC name of (1S)-1-[3-(cyclopropyloxymethyl)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanol (CID 159814042) is (1S)-1-[3-(cyclopropyloxymethyl)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanol.
What is the SMILES notation for (1S)-1-[3-(cyclopropyloxymethyl)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanol?
The canonical SMILES for (1S)-1-[3-(cyclopropyloxymethyl)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanol is C[n+]1cc(Cl)c(C[C@H](O)c2ccc(OC(F)F)c(COC3CC3)c2)c(Cl)c1.
What is the InChIKey of (1S)-1-[3-(cyclopropyloxymethyl)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanol?
The InChIKey is GNDDCNYOHBGIHS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20Cl2F2NO3/c1-24-8-15(20)14(16(21)9-24)7-17(25)11-2-5-18(27-19(22)23)12(6-11)10-26-13-3-4-13/h2,5-6,8-9,13,17,19,25H,3-4,7,10H2,1H3/q+1/t17-/m0/s1.
What are the key properties of (1S)-1-[3-(cyclopropyloxymethyl)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanol?
(1S)-1-[3-(cyclopropyloxymethyl)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanol has a molecular weight of 419.28 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(cyclopropyloxymethyl)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanol is sourced from PubChem (CID 159814042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).