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

C25H28ClF3N4O4 — CID 122602639

IUPACtert-butyl 1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
SMILESCN(C(=O)N1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2cc(OC(F)(F)F)ccc21)c1ccnc(Cl)c1
InChIInChI=1S/C25H28ClF3N4O4/c1-23(2,3)37-22(35)32-11-8-24(9-12-32)15-33(21(34)31(4)16-7-10-30-20(26)13-16)19-6-5-17(14-18(19)24)36-25(27,28)29/h5-7,10,13-14H,8-9,11-12,15H2,1-4H3
InChIKeyUNKZFLZHAPMIAG-UHFFFAOYSA-N
MW540.97 g/mol
LogP5.98
Rot. Bonds2

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

tert-butyl 1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 122602639) has the molecular formula C25H28ClF3N4O4 and a molecular weight of 540.97 g/mol. Its IUPAC name is tert-butyl 1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
PubChem CID122602639
Molecular FormulaC25H28ClF3N4O4
Molecular Weight540.97 g/mol
Exact Mass540.18
IUPAC Nametert-butyl 1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
SMILESCN(C(=O)N1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2cc(OC(F)(F)F)ccc21)c1ccnc(Cl)c1
InChIInChI=1S/C25H28ClF3N4O4/c1-23(2,3)37-22(35)32-11-8-24(9-12-32)15-33(21(34)31(4)16-7-10-30-20(26)13-16)19-6-5-17(14-18(19)24)36-25(27,28)29/h5-7,10,13-14H,8-9,11-12,15H2,1-4H3
InChIKeyUNKZFLZHAPMIAG-UHFFFAOYSA-N
XLogP5.98
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.97
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-[(2-chloro-4-pyridinyl)carbamoyl]spiro[2,5,6,7-tetrahydrocyclopenta[f]indole-3,4'-piperidine]-1'-carboxylate
CID 122602645
N-[(2-chloro-4-pyridinyl)methyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 118195662
1-[1-(5-chloro-1,3-thiazol-2-yl)-5-(trifluoromethoxy)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
CID 152557451
N-(3-chlorophenyl)-N-methyl-1-oxo-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 59577983
ethyl 4-[1-acetyl-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 59433542
tert-butyl 5-fluoro-1'-methylspiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 143399561
1-O-tert-butyl 4-O-ethyl 4-(2-chloro-4-pyridinyl)piperidine-1,4-dicarboxylate
CID 90024521
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 5-bromo-1-[2-(5-chloro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 159935182
acetaldehyde;tert-butyl 5-bromo-1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate;ethane
CID 143192754
(2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 53344855
1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-formylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate
CID 90449756

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate (CID 122602639) is tert-butyl 1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate is CN(C(=O)N1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2cc(OC(F)(F)F)ccc21)c1ccnc(Cl)c1.
What is the InChIKey of tert-butyl 1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The InChIKey is UNKZFLZHAPMIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N4O4/c1-23(2,3)37-22(35)32-11-8-24(9-12-32)15-33(21(34)31(4)16-7-10-30-20(26)13-16)19-6-5-17(14-18(19)24)36-25(27,28)29/h5-7,10,13-14H,8-9,11-12,15H2,1-4H3.
What are the key properties of tert-butyl 1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
tert-butyl 1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 540.97 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 122602639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).