2-[2-[(1S)-1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxo-4H-pyridin-1-ium-3-yl)ethyl]-1,3-thiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C23H19F8N2O4S+ — CID 23586158

IUPAC2-[2-[(1S)-1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxo-4H-pyridin-1-ium-3-yl)ethyl]-1,3-thiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESO=[N+]1C=CCC(C[C@@H](c2ccc(OC(F)F)c(OC3CC3)c2)c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)=C1
InChIInChI=1S/C23H19F8N2O4S/c24-20(25)37-16-6-3-13(9-17(16)36-14-4-5-14)15(8-12-2-1-7-33(35)11-12)19-32-10-18(38-19)21(34,22(26,27)28)23(29,30)31/h1,3,6-7,9-11,14-15,20,34H,2,4-5,8H2/q+1/t15-/m0/s1
InChIKeyLBEOOPZHTPMTPE-HNNXBMFYSA-N
MW571.47 g/mol
LogP6.70
Rot. Bonds9

About 2-[2-[(1S)-1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxo-4H-pyridin-1-ium-3-yl)ethyl]-1,3-thiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[2-[(1S)-1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxo-4H-pyridin-1-ium-3-yl)ethyl]-1,3-thiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 23586158) has the molecular formula C23H19F8N2O4S+ and a molecular weight of 571.47 g/mol. Its IUPAC name is 2-[2-[(1S)-1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxo-4H-pyridin-1-ium-3-yl)ethyl]-1,3-thiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[2-[(1S)-1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxo-4H-pyridin-1-ium-3-yl)ethyl]-1,3-thiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID23586158
Molecular FormulaC23H19F8N2O4S+
Molecular Weight571.47 g/mol
Exact Mass571.09
IUPAC Name2-[2-[(1S)-1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxo-4H-pyridin-1-ium-3-yl)ethyl]-1,3-thiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESO=[N+]1C=CCC(C[C@@H](c2ccc(OC(F)F)c(OC3CC3)c2)c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)=C1
InChIInChI=1S/C23H19F8N2O4S/c24-20(25)37-16-6-3-13(9-17(16)36-14-4-5-14)15(8-12-2-1-7-33(35)11-12)19-32-10-18(38-19)21(34,22(26,27)28)23(29,30)31/h1,3,6-7,9-11,14-15,20,34H,2,4-5,8H2/q+1/t15-/m0/s1
InChIKeyLBEOOPZHTPMTPE-HNNXBMFYSA-N
XLogP6.70
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.47
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxo-4H-pyridin-1-ium-3-yl)ethyl]-1,3-thiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[2-[(1S)-1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxo-4H-pyridin-1-ium-3-yl)ethyl]-1,3-thiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 23586158) is 2-[2-[(1S)-1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxo-4H-pyridin-1-ium-3-yl)ethyl]-1,3-thiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[2-[(1S)-1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxo-4H-pyridin-1-ium-3-yl)ethyl]-1,3-thiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[2-[(1S)-1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxo-4H-pyridin-1-ium-3-yl)ethyl]-1,3-thiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is O=[N+]1C=CCC(C[C@@H](c2ccc(OC(F)F)c(OC3CC3)c2)c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)=C1.
What is the InChIKey of 2-[2-[(1S)-1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxo-4H-pyridin-1-ium-3-yl)ethyl]-1,3-thiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is LBEOOPZHTPMTPE-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H19F8N2O4S/c24-20(25)37-16-6-3-13(9-17(16)36-14-4-5-14)15(8-12-2-1-7-33(35)11-12)19-32-10-18(38-19)21(34,22(26,27)28)23(29,30)31/h1,3,6-7,9-11,14-15,20,34H,2,4-5,8H2/q+1/t15-/m0/s1.
What are the key properties of 2-[2-[(1S)-1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxo-4H-pyridin-1-ium-3-yl)ethyl]-1,3-thiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[2-[(1S)-1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxo-4H-pyridin-1-ium-3-yl)ethyl]-1,3-thiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 571.47 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxo-4H-pyridin-1-ium-3-yl)ethyl]-1,3-thiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 23586158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).