N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide

C28H28ClF3N3O2+ — CID 172868588

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide
SMILESC=C[C@H]1C[N@+]2(CC(=O)Nc3ccc(Cl)cc3C(F)(F)F)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
InChIInChI=1S/C28H27ClF3N3O2/c1-2-17-15-35(16-26(36)34-24-8-7-19(29)14-22(24)28(30,31)32)12-10-18(17)13-25(35)27(37)21-9-11-33-23-6-4-3-5-20(21)23/h2-9,11,14,17-18,25,27,37H,1,10,12-13,15-16H2/p+1/t17-,18-,25+,27-,35-/m0/s1
InChIKeyKJWDXESBNKZXCT-YMYYFWKVSA-O
MW531.00 g/mol
LogP5.99
Rot. Bonds6

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide (PubChem CID 172868588) has the molecular formula C28H28ClF3N3O2+ and a molecular weight of 531.00 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide
PubChem CID172868588
Molecular FormulaC28H28ClF3N3O2+
Molecular Weight531.00 g/mol
Exact Mass530.18
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide
SMILESC=C[C@H]1C[N@+]2(CC(=O)Nc3ccc(Cl)cc3C(F)(F)F)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
InChIInChI=1S/C28H27ClF3N3O2/c1-2-17-15-35(16-26(36)34-24-8-7-19(29)14-22(24)28(30,31)32)12-10-18(17)13-25(35)27(37)21-9-11-33-23-6-4-3-5-20(21)23/h2-9,11,14,17-18,25,27,37H,1,10,12-13,15-16H2/p+1/t17-,18-,25+,27-,35-/m0/s1
InChIKeyKJWDXESBNKZXCT-YMYYFWKVSA-O
XLogP5.99
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.00
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide (CID 172868588) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide is C=C[C@H]1C[N@+]2(CC(=O)Nc3ccc(Cl)cc3C(F)(F)F)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide?
The InChIKey is KJWDXESBNKZXCT-YMYYFWKVSA-O. The full InChI is InChI=1S/C28H27ClF3N3O2/c1-2-17-15-35(16-26(36)34-24-8-7-19(29)14-22(24)28(30,31)32)12-10-18(17)13-25(35)27(37)21-9-11-33-23-6-4-3-5-20(21)23/h2-9,11,14,17-18,25,27,37H,1,10,12-13,15-16H2/p+1/t17-,18-,25+,27-,35-/m0/s1.
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide has a molecular weight of 531.00 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide is sourced from PubChem (CID 172868588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).