(1S)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-(2,2,2-trifluoroethyl)spiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide

C28H37F4N3O3 — CID 146899674

IUPAC(1S)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-(2,2,2-trifluoroethyl)spiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
SMILESCOC1CCC2C(C1)CC1C2C2(CCN(C(=O)Nc3ccccc3F)CC2)CN(C(C)=O)[C@H]1CC(F)(F)F
InChIInChI=1S/C28H37F4N3O3/c1-17(36)35-16-27(9-11-34(12-10-27)26(37)33-23-6-4-3-5-22(23)29)25-20-8-7-19(38-2)13-18(20)14-21(25)24(35)15-28(30,31)32/h3-6,18-21,24-25H,7-16H2,1-2H3,(H,33,37)/t18?,19?,20?,21?,24-,25?/m0/s1
InChIKeyLBFZREKVTVQURL-ONYQPHQESA-N
MW539.61 g/mol
LogP5.69
Rot. Bonds3

About (1S)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-(2,2,2-trifluoroethyl)spiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide

(1S)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-(2,2,2-trifluoroethyl)spiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide (PubChem CID 146899674) has the molecular formula C28H37F4N3O3 and a molecular weight of 539.61 g/mol. Its IUPAC name is (1S)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-(2,2,2-trifluoroethyl)spiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name(1S)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-(2,2,2-trifluoroethyl)spiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
PubChem CID146899674
Molecular FormulaC28H37F4N3O3
Molecular Weight539.61 g/mol
Exact Mass539.28
IUPAC Name(1S)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-(2,2,2-trifluoroethyl)spiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
SMILESCOC1CCC2C(C1)CC1C2C2(CCN(C(=O)Nc3ccccc3F)CC2)CN(C(C)=O)[C@H]1CC(F)(F)F
InChIInChI=1S/C28H37F4N3O3/c1-17(36)35-16-27(9-11-34(12-10-27)26(37)33-23-6-4-3-5-22(23)29)25-20-8-7-19(38-2)13-18(20)14-21(25)24(35)15-28(30,31)32/h3-6,18-21,24-25H,7-16H2,1-2H3,(H,33,37)/t18?,19?,20?,21?,24-,25?/m0/s1
InChIKeyLBFZREKVTVQURL-ONYQPHQESA-N
XLogP5.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-(2,2,2-trifluoroethyl)spiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide with MolForge

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Related Compounds

2-acetyl-N-(2-fluorophenyl)-7-methoxy-1,1-dimethylspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydroindeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
CID 144769506
(1R)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-(methylaminomethyl)spiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
CID 146899592
(1R)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-(2-methoxyethoxymethoxymethyl)spiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
CID 146899636
(1R)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-(methoxymethoxymethyl)spiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
CID 146899637
(2R)-N-(2-fluorophenyl)-14-methoxy-6-oxospiro[4-oxa-7-azatetracyclo[8.7.0.02,7.011,16]heptadecane-9,4'-piperidine]-1'-carboxamide
CID 146899672
(1S)-2-acetyl-N-(2-fluorophenyl)-1-(2-hydroxyethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
CID 146899675
(1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(2-phenylacetyl)spiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
CID 146899677
(1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-N-methylspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
CID 146899681
(1R)-2-acetyl-N-(2,5-difluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
CID 146899682
(1R)-2-acetyl-N-(2,4-difluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
CID 146899683
(1R)-2-acetyl-N-(2,3-difluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
CID 146899685
(1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
CID 146899686

Frequently Asked Questions

What is the IUPAC name of (1S)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-(2,2,2-trifluoroethyl)spiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide?
The IUPAC name of (1S)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-(2,2,2-trifluoroethyl)spiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide (CID 146899674) is (1S)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-(2,2,2-trifluoroethyl)spiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for (1S)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-(2,2,2-trifluoroethyl)spiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide?
The canonical SMILES for (1S)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-(2,2,2-trifluoroethyl)spiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide is COC1CCC2C(C1)CC1C2C2(CCN(C(=O)Nc3ccccc3F)CC2)CN(C(C)=O)[C@H]1CC(F)(F)F.
What is the InChIKey of (1S)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-(2,2,2-trifluoroethyl)spiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide?
The InChIKey is LBFZREKVTVQURL-ONYQPHQESA-N. The full InChI is InChI=1S/C28H37F4N3O3/c1-17(36)35-16-27(9-11-34(12-10-27)26(37)33-23-6-4-3-5-22(23)29)25-20-8-7-19(38-2)13-18(20)14-21(25)24(35)15-28(30,31)32/h3-6,18-21,24-25H,7-16H2,1-2H3,(H,33,37)/t18?,19?,20?,21?,24-,25?/m0/s1.
What are the key properties of (1S)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-(2,2,2-trifluoroethyl)spiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide?
(1S)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-(2,2,2-trifluoroethyl)spiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide has a molecular weight of 539.61 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-(2,2,2-trifluoroethyl)spiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 146899674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).