N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide

C25H28F4N2O2 — CID 122181147

IUPACN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide
SMILESO=C(CCCN1CCC2(CC1)OCCc1ccccc12)NCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H28F4N2O2/c26-21-15-18(14-20(16-21)25(27,28)29)17-30-23(32)6-3-10-31-11-8-24(9-12-31)22-5-2-1-4-19(22)7-13-33-24/h1-2,4-5,14-16H,3,6-13,17H2,(H,30,32)
InChIKeyVCUDHYXMFJECKX-UHFFFAOYSA-N
MW464.50 g/mol
LogP4.80
Rot. Bonds6

About N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide (PubChem CID 122181147) has the molecular formula C25H28F4N2O2 and a molecular weight of 464.50 g/mol. Its IUPAC name is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide
PubChem CID122181147
Molecular FormulaC25H28F4N2O2
Molecular Weight464.50 g/mol
Exact Mass464.21
IUPAC NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide
SMILESO=C(CCCN1CCC2(CC1)OCCc1ccccc12)NCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H28F4N2O2/c26-21-15-18(14-20(16-21)25(27,28)29)17-30-23(32)6-3-10-31-11-8-24(9-12-31)22-5-2-1-4-19(22)7-13-33-24/h1-2,4-5,14-16H,3,6-13,17H2,(H,30,32)
InChIKeyVCUDHYXMFJECKX-UHFFFAOYSA-N
XLogP4.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)-N-methylacetamide
CID 10937393
2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)-N-methylethanamine
CID 11824300
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-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
CID 122181149
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide
CID 122181150
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
CID 122181151
2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide
CID 122181153
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide
CID 122181238
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
CID 122181145
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
CID 122181146
2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
CID 122181235
1-[4-[4-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 23080185

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide?
The IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide (CID 122181147) is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide.
What is the SMILES notation for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide?
The canonical SMILES for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide is O=C(CCCN1CCC2(CC1)OCCc1ccccc12)NCc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide?
The InChIKey is VCUDHYXMFJECKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N2O2/c26-21-15-18(14-20(16-21)25(27,28)29)17-30-23(32)6-3-10-31-11-8-24(9-12-31)22-5-2-1-4-19(22)7-13-33-24/h1-2,4-5,14-16H,3,6-13,17H2,(H,30,32).
What are the key properties of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide?
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide has a molecular weight of 464.50 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide is sourced from PubChem (CID 122181147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).