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

C35H32ClF3N6O3 — CID 138482522

IUPAC2,2,2-trifluoroethyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropyl]phenyl]piperidine-1-carboxylate
SMILESO=C(OCC(F)(F)F)N1CCC(c2cccc([C@H](CCc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1
InChIInChI=1S/C35H32ClF3N6O3/c36-29-11-14-32(44-23-40-41-42-44)31(20-29)28-10-13-33(45(47)21-28)30(12-9-24-5-2-1-3-6-24)27-8-4-7-26(19-27)25-15-17-43(18-16-25)34(46)48-22-35(37,38)39/h1-8,10-11,13-14,19-21,23,25,30H,9,12,15-18,22H2/t30-/m0/s1
InChIKeyHRIIPEMKGBJZPZ-PMERELPUSA-N
MW677.13 g/mol
LogP7.26
Rot. Bonds9

About 2,2,2-trifluoroethyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropyl]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]-3-phenylpropyl]phenyl]piperidine-1-carboxylate (PubChem CID 138482522) has the molecular formula C35H32ClF3N6O3 and a molecular weight of 677.13 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]-3-phenylpropyl]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]-3-phenylpropyl]phenyl]piperidine-1-carboxylate
PubChem CID138482522
Molecular FormulaC35H32ClF3N6O3
Molecular Weight677.13 g/mol
Exact Mass676.22
IUPAC Name2,2,2-trifluoroethyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropyl]phenyl]piperidine-1-carboxylate
SMILESO=C(OCC(F)(F)F)N1CCC(c2cccc([C@H](CCc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1
InChIInChI=1S/C35H32ClF3N6O3/c36-29-11-14-32(44-23-40-41-42-44)31(20-29)28-10-13-33(45(47)21-28)30(12-9-24-5-2-1-3-6-24)27-8-4-7-26(19-27)25-15-17-43(18-16-25)34(46)48-22-35(37,38)39/h1-8,10-11,13-14,19-21,23,25,30H,9,12,15-18,22H2/t30-/m0/s1
InChIKeyHRIIPEMKGBJZPZ-PMERELPUSA-N
XLogP7.26
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.13
LogP ≤ 57.26
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]-3-phenylpropyl]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]-3-phenylpropyl]phenyl]piperidine-1-carboxylate (CID 138482522) is 2,2,2-trifluoroethyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropyl]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]-3-phenylpropyl]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]-3-phenylpropyl]phenyl]piperidine-1-carboxylate is O=C(OCC(F)(F)F)N1CCC(c2cccc([C@H](CCc3ccccc3)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]-3-phenylpropyl]phenyl]piperidine-1-carboxylate?
The InChIKey is HRIIPEMKGBJZPZ-PMERELPUSA-N. The full InChI is InChI=1S/C35H32ClF3N6O3/c36-29-11-14-32(44-23-40-41-42-44)31(20-29)28-10-13-33(45(47)21-28)30(12-9-24-5-2-1-3-6-24)27-8-4-7-26(19-27)25-15-17-43(18-16-25)34(46)48-22-35(37,38)39/h1-8,10-11,13-14,19-21,23,25,30H,9,12,15-18,22H2/t30-/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]-3-phenylpropyl]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]-3-phenylpropyl]phenyl]piperidine-1-carboxylate has a molecular weight of 677.13 g/mol, XLogP of 7.26, 9 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]-3-phenylpropyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 138482522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).