[4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl-trimethylazanium;2,2,2-trifluoroacetate

C38H47ClF3N3O6 — CID 25097340

IUPAC[4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl-trimethylazanium;2,2,2-trifluoroacetate
SMILESCCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)C2CCCN(C(=O)c3ccc(C[N+](C)(C)C)cc3)C2)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C36H46ClN3O4.C2HF3O2/c1-6-26-11-7-12-29(23-26)33-31(14-8-15-32(33)37)36(43,20-10-21-38-35(42)44-5)30-13-9-22-39(24-30)34(41)28-18-16-27(17-19-28)25-40(2,3)4;3-2(4,5)1(6)7/h7-8,11-12,14-19,23,30,43H,6,9-10,13,20-22,24-25H2,1-5H3;(H,6,7)
InChIKeyRJRAIANMNPVQJA-UHFFFAOYSA-N
MW734.26 g/mol
LogP5.95
Rot. Bonds11

About [4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl-trimethylazanium;2,2,2-trifluoroacetate

[4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl-trimethylazanium;2,2,2-trifluoroacetate (PubChem CID 25097340) has the molecular formula C38H47ClF3N3O6 and a molecular weight of 734.26 g/mol. Its IUPAC name is [4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl-trimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl-trimethylazanium;2,2,2-trifluoroacetate
PubChem CID25097340
Molecular FormulaC38H47ClF3N3O6
Molecular Weight734.26 g/mol
Exact Mass733.31
IUPAC Name[4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl-trimethylazanium;2,2,2-trifluoroacetate
SMILESCCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)C2CCCN(C(=O)c3ccc(C[N+](C)(C)C)cc3)C2)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C36H46ClN3O4.C2HF3O2/c1-6-26-11-7-12-29(23-26)33-31(14-8-15-32(33)37)36(43,20-10-21-38-35(42)44-5)30-13-9-22-39(24-30)34(41)28-18-16-27(17-19-28)25-40(2,3)4;3-2(4,5)1(6)7/h7-8,11-12,14-19,23,30,43H,6,9-10,13,20-22,24-25H2,1-5H3;(H,6,7)
InChIKeyRJRAIANMNPVQJA-UHFFFAOYSA-N
XLogP5.95
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.26
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl-trimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of [4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl-trimethylazanium;2,2,2-trifluoroacetate (CID 25097340) is [4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl-trimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl-trimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for [4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl-trimethylazanium;2,2,2-trifluoroacetate is CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)C2CCCN(C(=O)c3ccc(C[N+](C)(C)C)cc3)C2)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of [4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl-trimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is RJRAIANMNPVQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46ClN3O4.C2HF3O2/c1-6-26-11-7-12-29(23-26)33-31(14-8-15-32(33)37)36(43,20-10-21-38-35(42)44-5)30-13-9-22-39(24-30)34(41)28-18-16-27(17-19-28)25-40(2,3)4;3-2(4,5)1(6)7/h7-8,11-12,14-19,23,30,43H,6,9-10,13,20-22,24-25H2,1-5H3;(H,6,7).
What are the key properties of [4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl-trimethylazanium;2,2,2-trifluoroacetate?
[4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl-trimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 734.26 g/mol, XLogP of 5.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl-trimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 25097340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).