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

C35H33ClF2N6O3 — CID 130355064

IUPAC2,2-difluoropropyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate
SMILESCC(F)(F)COC(=O)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1
InChIInChI=1S/C35H33ClF2N6O3/c1-35(37,38)22-47-34(45)42-16-14-25(15-17-42)26-8-5-9-27(19-26)30(18-24-6-3-2-4-7-24)33-12-10-28(21-44(33)46)31-20-29(36)11-13-32(31)43-23-39-40-41-43/h2-13,19-21,23,25,30H,14-18,22H2,1H3/t30-/m0/s1
InChIKeyWXHAOHJQGANDIX-PMERELPUSA-N
MW659.14 g/mol
LogP6.96
Rot. Bonds9

About 2,2-difluoropropyl 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-difluoropropyl 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 130355064) has the molecular formula C35H33ClF2N6O3 and a molecular weight of 659.14 g/mol. Its IUPAC name is 2,2-difluoropropyl 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-difluoropropyl 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 CID130355064
Molecular FormulaC35H33ClF2N6O3
Molecular Weight659.14 g/mol
Exact Mass658.23
IUPAC Name2,2-difluoropropyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate
SMILESCC(F)(F)COC(=O)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1
InChIInChI=1S/C35H33ClF2N6O3/c1-35(37,38)22-47-34(45)42-16-14-25(15-17-42)26-8-5-9-27(19-26)30(18-24-6-3-2-4-7-24)33-12-10-28(21-44(33)46)31-20-29(36)11-13-32(31)43-23-39-40-41-43/h2-13,19-21,23,25,30H,14-18,22H2,1H3/t30-/m0/s1
InChIKeyWXHAOHJQGANDIX-PMERELPUSA-N
XLogP6.96
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.14
LogP ≤ 56.96
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-difluoropropyl 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-difluoropropyl 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 130355064) is 2,2-difluoropropyl 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-difluoropropyl 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-difluoropropyl 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 CC(F)(F)COC(=O)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1.
What is the InChIKey of 2,2-difluoropropyl 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 WXHAOHJQGANDIX-PMERELPUSA-N. The full InChI is InChI=1S/C35H33ClF2N6O3/c1-35(37,38)22-47-34(45)42-16-14-25(15-17-42)26-8-5-9-27(19-26)30(18-24-6-3-2-4-7-24)33-12-10-28(21-44(33)46)31-20-29(36)11-13-32(31)43-23-39-40-41-43/h2-13,19-21,23,25,30H,14-18,22H2,1H3/t30-/m0/s1.
What are the key properties of 2,2-difluoropropyl 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-difluoropropyl 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 659.14 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl 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 130355064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).