N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-carboxamide

C21H21ClF3N3O — CID 158475139

IUPACN-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-carboxamide
SMILESO=C(NCc1ccnc(Cl)c1)N1CC2(CCCCC2)c2c1cccc2C(F)(F)F
InChIInChI=1S/C21H21ClF3N3O/c22-17-11-14(7-10-26-17)12-27-19(29)28-13-20(8-2-1-3-9-20)18-15(21(23,24)25)5-4-6-16(18)28/h4-7,10-11H,1-3,8-9,12-13H2,(H,27,29)
InChIKeyHGVNMVSKDYEJOO-UHFFFAOYSA-N
MW423.87 g/mol
LogP5.69
Rot. Bonds2

About N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-carboxamide

N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-carboxamide (PubChem CID 158475139) has the molecular formula C21H21ClF3N3O and a molecular weight of 423.87 g/mol. Its IUPAC name is N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-carboxamide
PubChem CID158475139
Molecular FormulaC21H21ClF3N3O
Molecular Weight423.87 g/mol
Exact Mass423.13
IUPAC NameN-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-carboxamide
SMILESO=C(NCc1ccnc(Cl)c1)N1CC2(CCCCC2)c2c1cccc2C(F)(F)F
InChIInChI=1S/C21H21ClF3N3O/c22-17-11-14(7-10-26-17)12-27-19(29)28-13-20(8-2-1-3-9-20)18-15(21(23,24)25)5-4-6-16(18)28/h4-7,10-11H,1-3,8-9,12-13H2,(H,27,29)
InChIKeyHGVNMVSKDYEJOO-UHFFFAOYSA-N
XLogP5.69
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.87
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-carboxamide?
The IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-carboxamide (CID 158475139) is N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-carboxamide?
The canonical SMILES for N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-carboxamide is O=C(NCc1ccnc(Cl)c1)N1CC2(CCCCC2)c2c1cccc2C(F)(F)F.
What is the InChIKey of N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-carboxamide?
The InChIKey is HGVNMVSKDYEJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O/c22-17-11-14(7-10-26-17)12-27-19(29)28-13-20(8-2-1-3-9-20)18-15(21(23,24)25)5-4-6-16(18)28/h4-7,10-11H,1-3,8-9,12-13H2,(H,27,29).
What are the key properties of N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-carboxamide?
N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-carboxamide has a molecular weight of 423.87 g/mol, XLogP of 5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-carboxamide is sourced from PubChem (CID 158475139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).