2,2,2-trifluoroethyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate

C34H30ClF3N6O3 — CID 118859863

IUPAC2,2,2-trifluoroethyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate
SMILESO=C(OCC(F)(F)F)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1
InChIInChI=1S/C34H30ClF3N6O3/c35-28-10-12-31(43-22-39-40-41-43)30(19-28)27-9-11-32(44(46)20-27)29(17-23-5-2-1-3-6-23)26-8-4-7-25(18-26)24-13-15-42(16-14-24)33(45)47-21-34(36,37)38/h1-12,18-20,22,24,29H,13-17,21H2/t29-/m0/s1
InChIKeyZTXNTZHDYXLHQU-LJAQVGFWSA-N
MW663.10 g/mol
LogP6.87
Rot. Bonds8

About 2,2,2-trifluoroethyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate (PubChem CID 118859863) has the molecular formula C34H30ClF3N6O3 and a molecular weight of 663.10 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate
PubChem CID118859863
Molecular FormulaC34H30ClF3N6O3
Molecular Weight663.10 g/mol
Exact Mass662.20
IUPAC Name2,2,2-trifluoroethyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate
SMILESO=C(OCC(F)(F)F)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1
InChIInChI=1S/C34H30ClF3N6O3/c35-28-10-12-31(43-22-39-40-41-43)30(19-28)27-9-11-32(44(46)20-27)29(17-23-5-2-1-3-6-23)26-8-4-7-25(18-26)24-13-15-42(16-14-24)33(45)47-21-34(36,37)38/h1-12,18-20,22,24,29H,13-17,21H2/t29-/m0/s1
InChIKeyZTXNTZHDYXLHQU-LJAQVGFWSA-N
XLogP6.87
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.10
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2,2,2-trifluoroethyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate (CID 118859863) is 2,2,2-trifluoroethyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate is O=C(OCC(F)(F)F)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate?
The InChIKey is ZTXNTZHDYXLHQU-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H30ClF3N6O3/c35-28-10-12-31(43-22-39-40-41-43)30(19-28)27-9-11-32(44(46)20-27)29(17-23-5-2-1-3-6-23)26-8-4-7-25(18-26)24-13-15-42(16-14-24)33(45)47-21-34(36,37)38/h1-12,18-20,22,24,29H,13-17,21H2/t29-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate has a molecular weight of 663.10 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 118859863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).