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

C20H20ClF3N4O — CID 118195898

IUPACN-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
SMILESO=C(NCc1ccnc(Cl)c1)N1CC2(CCNCC2)c2c1cccc2C(F)(F)F
InChIInChI=1S/C20H20ClF3N4O/c21-16-10-13(4-7-26-16)11-27-18(29)28-12-19(5-8-25-9-6-19)17-14(20(22,23)24)2-1-3-15(17)28/h1-4,7,10,25H,5-6,8-9,11-12H2,(H,27,29)
InChIKeyJZYHKVGCEHLMEE-UHFFFAOYSA-N
MW424.85 g/mol
LogP4.10
Rot. Bonds2

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

N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide (PubChem CID 118195898) has the molecular formula C20H20ClF3N4O and a molecular weight of 424.85 g/mol. Its IUPAC name is N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
PubChem CID118195898
Molecular FormulaC20H20ClF3N4O
Molecular Weight424.85 g/mol
Exact Mass424.13
IUPAC NameN-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
SMILESO=C(NCc1ccnc(Cl)c1)N1CC2(CCNCC2)c2c1cccc2C(F)(F)F
InChIInChI=1S/C20H20ClF3N4O/c21-16-10-13(4-7-26-16)11-27-18(29)28-12-19(5-8-25-9-6-19)17-14(20(22,23)24)2-1-3-15(17)28/h1-4,7,10,25H,5-6,8-9,11-12H2,(H,27,29)
InChIKeyJZYHKVGCEHLMEE-UHFFFAOYSA-N
XLogP4.10
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.85
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-3,4'-piperidine]-1-carboxamide?
The IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide (CID 118195898) is N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide?
The canonical SMILES for N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide is O=C(NCc1ccnc(Cl)c1)N1CC2(CCNCC2)c2c1cccc2C(F)(F)F.
What is the InChIKey of N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide?
The InChIKey is JZYHKVGCEHLMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4O/c21-16-10-13(4-7-26-16)11-27-18(29)28-12-19(5-8-25-9-6-19)17-14(20(22,23)24)2-1-3-15(17)28/h1-4,7,10,25H,5-6,8-9,11-12H2,(H,27,29).
What are the key properties of N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide?
N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide has a molecular weight of 424.85 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide is sourced from PubChem (CID 118195898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).