1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid

C21H20ClF3N4O4 — CID 118195805

IUPAC1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid
SMILESCN(C(=O)N1CC2(CCN(C(=O)O)CC2)c2cc(OC(F)(F)F)ccc21)c1ccnc(Cl)c1
InChIInChI=1S/C21H20ClF3N4O4/c1-27(13-4-7-26-17(22)10-13)18(30)29-12-20(5-8-28(9-6-20)19(31)32)15-11-14(2-3-16(15)29)33-21(23,24)25/h2-4,7,10-11H,5-6,8-9,12H2,1H3,(H,31,32)
InChIKeyLMQHNQTZYNTAQS-UHFFFAOYSA-N
MW484.86 g/mol
LogP4.72
Rot. Bonds2

About 1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid

1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid (PubChem CID 118195805) has the molecular formula C21H20ClF3N4O4 and a molecular weight of 484.86 g/mol. Its IUPAC name is 1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid
PubChem CID118195805
Molecular FormulaC21H20ClF3N4O4
Molecular Weight484.86 g/mol
Exact Mass484.11
IUPAC Name1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid
SMILESCN(C(=O)N1CC2(CCN(C(=O)O)CC2)c2cc(OC(F)(F)F)ccc21)c1ccnc(Cl)c1
InChIInChI=1S/C21H20ClF3N4O4/c1-27(13-4-7-26-17(22)10-13)18(30)29-12-20(5-8-28(9-6-20)19(31)32)15-11-14(2-3-16(15)29)33-21(23,24)25/h2-4,7,10-11H,5-6,8-9,12H2,1H3,(H,31,32)
InChIKeyLMQHNQTZYNTAQS-UHFFFAOYSA-N
XLogP4.72
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.86
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid?
The IUPAC name of 1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid (CID 118195805) is 1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid is CN(C(=O)N1CC2(CCN(C(=O)O)CC2)c2cc(OC(F)(F)F)ccc21)c1ccnc(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid?
The InChIKey is LMQHNQTZYNTAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O4/c1-27(13-4-7-26-17(22)10-13)18(30)29-12-20(5-8-28(9-6-20)19(31)32)15-11-14(2-3-16(15)29)33-21(23,24)25/h2-4,7,10-11H,5-6,8-9,12H2,1H3,(H,31,32).
What are the key properties of 1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid?
1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid has a molecular weight of 484.86 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid is sourced from PubChem (CID 118195805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).