N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide

C26H30F4N2O3 — CID 122181149

IUPACN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
SMILESCOc1ccc2c(c1)CCOC21CCN(CCCC(=O)NCc2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H30F4N2O3/c1-34-22-4-5-23-19(15-22)6-12-35-25(23)7-10-32(11-8-25)9-2-3-24(33)31-17-18-13-20(26(28,29)30)16-21(27)14-18/h4-5,13-16H,2-3,6-12,17H2,1H3,(H,31,33)
InChIKeyXMQLWLWSABJNMF-UHFFFAOYSA-N
MW494.53 g/mol
LogP4.81
Rot. Bonds7

About N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide (PubChem CID 122181149) has the molecular formula C26H30F4N2O3 and a molecular weight of 494.53 g/mol. Its IUPAC name is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
PubChem CID122181149
Molecular FormulaC26H30F4N2O3
Molecular Weight494.53 g/mol
Exact Mass494.22
IUPAC NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
SMILESCOc1ccc2c(c1)CCOC21CCN(CCCC(=O)NCc2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H30F4N2O3/c1-34-22-4-5-23-19(15-22)6-12-35-25(23)7-10-32(11-8-25)9-2-3-24(33)31-17-18-13-20(26(28,29)30)16-21(27)14-18/h4-5,13-16H,2-3,6-12,17H2,1H3,(H,31,33)
InChIKeyXMQLWLWSABJNMF-UHFFFAOYSA-N
XLogP4.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CJ-17493
CID 11327981
inhibitor 23 [PMID: 29614224]
CID 133081968
(2S,3S)-N-(((S)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydro-1H-isochromen-7-yl)methyl)-2-phenylpiperidin-3-amine
CID 15516313
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-(2-methylbutanoyl)piperidine-4-carboxamide
CID 137362044
1-butanoyl-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 137362374
1-ethyl-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 137362889
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-propylpiperidine-4-carboxamide
CID 137363716
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide
CID 122181144
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide
CID 122181147
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
CID 122181152
2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
CID 122181236
(6-Methoxy-1-methyl-1-trifluoromethyl-isochroman-7-ylmethyl)-(2-phenyl-piperidin-3-yl)-amine
CID 9802960

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide?
The IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide (CID 122181149) is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide.
What is the SMILES notation for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide?
The canonical SMILES for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide is COc1ccc2c(c1)CCOC21CCN(CCCC(=O)NCc2cc(F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide?
The InChIKey is XMQLWLWSABJNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N2O3/c1-34-22-4-5-23-19(15-22)6-12-35-25(23)7-10-32(11-8-25)9-2-3-24(33)31-17-18-13-20(26(28,29)30)16-21(27)14-18/h4-5,13-16H,2-3,6-12,17H2,1H3,(H,31,33).
What are the key properties of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide?
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide has a molecular weight of 494.53 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide is sourced from PubChem (CID 122181149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).