2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide

C32H33F5N2O2 — CID 122181235

IUPAC2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
SMILESCC1Cc2ccccc2C2(CCN(CCC(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)c3ccc(F)cc3)CC2)O1
InChIInChI=1S/C32H33F5N2O2/c1-21-16-24-4-2-3-5-29(24)31(41-21)11-14-39(15-12-31)13-10-28(23-6-8-26(33)9-7-23)30(40)38-20-22-17-25(32(35,36)37)19-27(34)18-22/h2-9,17-19,21,28H,10-16,20H2,1H3,(H,38,40)
InChIKeyOVVRQDCJYWDMFV-UHFFFAOYSA-N
MW572.62 g/mol
LogP6.73
Rot. Bonds7

About 2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide

2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide (PubChem CID 122181235) has the molecular formula C32H33F5N2O2 and a molecular weight of 572.62 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
PubChem CID122181235
Molecular FormulaC32H33F5N2O2
Molecular Weight572.62 g/mol
Exact Mass572.25
IUPAC Name2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
SMILESCC1Cc2ccccc2C2(CCN(CCC(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)c3ccc(F)cc3)CC2)O1
InChIInChI=1S/C32H33F5N2O2/c1-21-16-24-4-2-3-5-29(24)31(41-21)11-14-39(15-12-31)13-10-28(23-6-8-26(33)9-7-23)30(40)38-20-22-17-25(32(35,36)37)19-27(34)18-22/h2-9,17-19,21,28H,10-16,20H2,1H3,(H,38,40)
InChIKeyOVVRQDCJYWDMFV-UHFFFAOYSA-N
XLogP6.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 56.73
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
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-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
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-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide
CID 122181153
2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
CID 122181236
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
2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-hydroxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
CID 122181237
benzyl N-[(4S)-5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-(4-fluorophenyl)-5-oxopentyl]-N-(1-prop-2-enylpiperidin-4-yl)carbamate
CID 44414551

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide (CID 122181235) is 2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide is CC1Cc2ccccc2C2(CCN(CCC(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)c3ccc(F)cc3)CC2)O1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide?
The InChIKey is OVVRQDCJYWDMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F5N2O2/c1-21-16-24-4-2-3-5-29(24)31(41-21)11-14-39(15-12-31)13-10-28(23-6-8-26(33)9-7-23)30(40)38-20-22-17-25(32(35,36)37)19-27(34)18-22/h2-9,17-19,21,28H,10-16,20H2,1H3,(H,38,40).
What are the key properties of 2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide?
2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide has a molecular weight of 572.62 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide is sourced from PubChem (CID 122181235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).