(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol

C29H36F6N2O3 — CID 89096833

IUPAC(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol
SMILESCOc1ccc(C(C)C)[n+]([O-])c1C1=C(CN[C@@H](C)[C@H](O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(C)(C)CC1
InChIInChI=1S/C29H36F6N2O3/c1-16(2)23-7-8-24(40-6)25(37(23)39)22-9-10-27(4,5)14-19(22)15-36-17(3)26(38)18-11-20(28(30,31)32)13-21(12-18)29(33,34)35/h7-8,11-13,16-17,26,36,38H,9-10,14-15H2,1-6H3/t17-,26-/m0/s1
InChIKeyZWELBRBYSHZWKG-QLXKLKPCSA-N
MW574.61 g/mol
LogP7.16
Rot. Bonds8

About (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol

(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol (PubChem CID 89096833) has the molecular formula C29H36F6N2O3 and a molecular weight of 574.61 g/mol. Its IUPAC name is (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol.

Molecular Properties

Compound Name(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol
PubChem CID89096833
Molecular FormulaC29H36F6N2O3
Molecular Weight574.61 g/mol
Exact Mass574.26
IUPAC Name(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol
SMILESCOc1ccc(C(C)C)[n+]([O-])c1C1=C(CN[C@@H](C)[C@H](O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(C)(C)CC1
InChIInChI=1S/C29H36F6N2O3/c1-16(2)23-7-8-24(40-6)25(37(23)39)22-9-10-27(4,5)14-19(22)15-36-17(3)26(38)18-11-20(28(30,31)32)13-21(12-18)29(33,34)35/h7-8,11-13,16-17,26,36,38H,9-10,14-15H2,1-6H3/t17-,26-/m0/s1
InChIKeyZWELBRBYSHZWKG-QLXKLKPCSA-N
XLogP7.16
TPSA68.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol?
The IUPAC name of (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol (CID 89096833) is (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol.
What is the SMILES notation for (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol?
The canonical SMILES for (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol is COc1ccc(C(C)C)[n+]([O-])c1C1=C(CN[C@@H](C)[C@H](O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(C)(C)CC1.
What is the InChIKey of (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol?
The InChIKey is ZWELBRBYSHZWKG-QLXKLKPCSA-N. The full InChI is InChI=1S/C29H36F6N2O3/c1-16(2)23-7-8-24(40-6)25(37(23)39)22-9-10-27(4,5)14-19(22)15-36-17(3)26(38)18-11-20(28(30,31)32)13-21(12-18)29(33,34)35/h7-8,11-13,16-17,26,36,38H,9-10,14-15H2,1-6H3/t17-,26-/m0/s1.
What are the key properties of (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol?
(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol has a molecular weight of 574.61 g/mol, XLogP of 7.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol is sourced from PubChem (CID 89096833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).