N-[(2-chloro-4-pyridinyl)methyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide

C20H20ClF3N4O2 — CID 118195662

IUPACN-[(2-chloro-4-pyridinyl)methyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
SMILESO=C(NCc1ccnc(Cl)c1)N1CC2(CCNCC2)c2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C20H20ClF3N4O2/c21-17-9-13(3-6-26-17)11-27-18(29)28-12-19(4-7-25-8-5-19)15-10-14(1-2-16(15)28)30-20(22,23)24/h1-3,6,9-10,25H,4-5,7-8,11-12H2,(H,27,29)
InChIKeyDOXYMFUSWGKHRA-UHFFFAOYSA-N
MW440.85 g/mol
LogP3.98
Rot. Bonds3

About N-[(2-chloro-4-pyridinyl)methyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide

N-[(2-chloro-4-pyridinyl)methyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide (PubChem CID 118195662) has the molecular formula C20H20ClF3N4O2 and a molecular weight of 440.85 g/mol. Its IUPAC name is N-[(2-chloro-4-pyridinyl)methyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-pyridinyl)methyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
PubChem CID118195662
Molecular FormulaC20H20ClF3N4O2
Molecular Weight440.85 g/mol
Exact Mass440.12
IUPAC NameN-[(2-chloro-4-pyridinyl)methyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
SMILESO=C(NCc1ccnc(Cl)c1)N1CC2(CCNCC2)c2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C20H20ClF3N4O2/c21-17-9-13(3-6-26-17)11-27-18(29)28-12-19(4-7-25-8-5-19)15-10-14(1-2-16(15)28)30-20(22,23)24/h1-3,6,9-10,25H,4-5,7-8,11-12H2,(H,27,29)
InChIKeyDOXYMFUSWGKHRA-UHFFFAOYSA-N
XLogP3.98
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.85
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 123566243
N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 118195898
N-[(2-chloro-4-pyridinyl)methyl]-1'-(2,2,2-trifluoroacetyl)spiro[2,5,6,7-tetrahydrocyclopenta[f]indole-3,4'-piperidine]-1-carboxamide
CID 118202592
N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-carboxamide
CID 158475139
1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid
CID 118195805
N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-fluorophenyl)prop-2-enyl]spiro[5,7-dihydro-2H-furo[3,4-f]indole-3,4'-piperidine]-1-carboxamide
CID 123897149
tert-butyl 1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
CID 122602639
5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-ethynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 144877489
5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-prop-1-ynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 123416703
7-chloro-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethoxy)spiro[2H-indol-1-ium-3,4'-piperidine]-1-carboxamide
CID 118195630
4,5-dichloro-1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 118202683
N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-fluorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide
CID 123764774

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide?
The IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide (CID 118195662) is N-[(2-chloro-4-pyridinyl)methyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-pyridinyl)methyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide?
The canonical SMILES for N-[(2-chloro-4-pyridinyl)methyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide is O=C(NCc1ccnc(Cl)c1)N1CC2(CCNCC2)c2cc(OC(F)(F)F)ccc21.
What is the InChIKey of N-[(2-chloro-4-pyridinyl)methyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide?
The InChIKey is DOXYMFUSWGKHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4O2/c21-17-9-13(3-6-26-17)11-27-18(29)28-12-19(4-7-25-8-5-19)15-10-14(1-2-16(15)28)30-20(22,23)24/h1-3,6,9-10,25H,4-5,7-8,11-12H2,(H,27,29).
What are the key properties of N-[(2-chloro-4-pyridinyl)methyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide?
N-[(2-chloro-4-pyridinyl)methyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide has a molecular weight of 440.85 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-pyridinyl)methyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide is sourced from PubChem (CID 118195662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).