N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide

C29H32F6N2O2 — CID 122181238

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC2(CC1)OCCc1ccccc12)C1CC1
InChIInChI=1S/C29H32F6N2O2/c30-28(31,32)22-15-19(16-23(17-22)29(33,34)35)18-36-26(38)24(20-5-6-20)7-11-37-12-9-27(10-13-37)25-4-2-1-3-21(25)8-14-39-27/h1-4,15-17,20,24H,5-14,18H2,(H,36,38)
InChIKeyYKBMRTZYUFOORD-UHFFFAOYSA-N
MW554.58 g/mol
LogP6.32
Rot. Bonds7

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide (PubChem CID 122181238) has the molecular formula C29H32F6N2O2 and a molecular weight of 554.58 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide
PubChem CID122181238
Molecular FormulaC29H32F6N2O2
Molecular Weight554.58 g/mol
Exact Mass554.24
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC2(CC1)OCCc1ccccc12)C1CC1
InChIInChI=1S/C29H32F6N2O2/c30-28(31,32)22-15-19(16-23(17-22)29(33,34)35)18-36-26(38)24(20-5-6-20)7-11-37-12-9-27(10-13-37)25-4-2-1-3-21(25)8-14-39-27/h1-4,15-17,20,24H,5-14,18H2,(H,36,38)
InChIKeyYKBMRTZYUFOORD-UHFFFAOYSA-N
XLogP6.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.58
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
CID 57396096
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
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]-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-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
CID 122181235
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
CID 122181148
N-(isochroman-6-yl(phenyl)methyl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
CID 171903695
2-[(3R)-1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-N-cyclopentylacetamide
CID 164633215

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide (CID 122181238) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC2(CC1)OCCc1ccccc12)C1CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide?
The InChIKey is YKBMRTZYUFOORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F6N2O2/c30-28(31,32)22-15-19(16-23(17-22)29(33,34)35)18-36-26(38)24(20-5-6-20)7-11-37-12-9-27(10-13-37)25-4-2-1-3-21(25)8-14-39-27/h1-4,15-17,20,24H,5-14,18H2,(H,36,38).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide has a molecular weight of 554.58 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide is sourced from PubChem (CID 122181238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).