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

C27H30F6N2O3 — CID 122181146

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
SMILESCOc1ccc2c(c1)CCOC21CCN(CCCC(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H30F6N2O3/c1-37-22-4-5-23-19(15-22)6-12-38-25(23)7-10-35(11-8-25)9-2-3-24(36)34-17-18-13-20(26(28,29)30)16-21(14-18)27(31,32)33/h4-5,13-16H,2-3,6-12,17H2,1H3,(H,34,36)
InChIKeyWZOIMSRGGIDWKR-UHFFFAOYSA-N
MW544.54 g/mol
LogP5.69
Rot. Bonds7

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide (PubChem CID 122181146) has the molecular formula C27H30F6N2O3 and a molecular weight of 544.54 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
PubChem CID122181146
Molecular FormulaC27H30F6N2O3
Molecular Weight544.54 g/mol
Exact Mass544.22
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
SMILESCOc1ccc2c(c1)CCOC21CCN(CCCC(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H30F6N2O3/c1-37-22-4-5-23-19(15-22)6-12-38-25(23)7-10-35(11-8-25)9-2-3-24(36)34-17-18-13-20(26(28,29)30)16-21(14-18)27(31,32)33/h4-5,13-16H,2-3,6-12,17H2,1H3,(H,34,36)
InChIKeyWZOIMSRGGIDWKR-UHFFFAOYSA-N
XLogP5.69
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide (CID 122181146) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide is COc1ccc2c(c1)CCOC21CCN(CCCC(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide?
The InChIKey is WZOIMSRGGIDWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N2O3/c1-37-22-4-5-23-19(15-22)6-12-38-25(23)7-10-35(11-8-25)9-2-3-24(36)34-17-18-13-20(26(28,29)30)16-21(14-18)27(31,32)33/h4-5,13-16H,2-3,6-12,17H2,1H3,(H,34,36).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide has a molecular weight of 544.54 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide is sourced from PubChem (CID 122181146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).