N-[[(3S)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]methyl]acetamide

C27H29F3N2O3 — CID 145298669

IUPACN-[[(3S)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]methyl]acetamide
SMILESCC(=O)NCC1=C(c2ccc(C)cc2)C[C@]2(CCc3cc(OCCCC(F)(F)F)ccc32)NC1=O
InChIInChI=1S/C27H29F3N2O3/c1-17-4-6-19(7-5-17)22-15-26(32-25(34)23(22)16-31-18(2)33)12-10-20-14-21(8-9-24(20)26)35-13-3-11-27(28,29)30/h4-9,14H,3,10-13,15-16H2,1-2H3,(H,31,33)(H,32,34)/t26-/m0/s1
InChIKeyGLDUIJCNXPQCEN-SANMLTNESA-N
MW486.53 g/mol
LogP4.97
Rot. Bonds7

About N-[[(3S)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]methyl]acetamide

N-[[(3S)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]methyl]acetamide (PubChem CID 145298669) has the molecular formula C27H29F3N2O3 and a molecular weight of 486.53 g/mol. Its IUPAC name is N-[[(3S)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]methyl]acetamide
PubChem CID145298669
Molecular FormulaC27H29F3N2O3
Molecular Weight486.53 g/mol
Exact Mass486.21
IUPAC NameN-[[(3S)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]methyl]acetamide
SMILESCC(=O)NCC1=C(c2ccc(C)cc2)C[C@]2(CCc3cc(OCCCC(F)(F)F)ccc32)NC1=O
InChIInChI=1S/C27H29F3N2O3/c1-17-4-6-19(7-5-17)22-15-26(32-25(34)23(22)16-31-18(2)33)12-10-20-14-21(8-9-24(20)26)35-13-3-11-27(28,29)30/h4-9,14H,3,10-13,15-16H2,1-2H3,(H,31,33)(H,32,34)/t26-/m0/s1
InChIKeyGLDUIJCNXPQCEN-SANMLTNESA-N
XLogP4.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-cyclopropyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 71581583
4-(4-Methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 78121060
4-(4-Methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile
CID 78121061
2-(4-Butoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 89599410
2-[4-(3-Methylbutoxy)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 122362695
4-(4-methylphenyl)-6-oxo-N-(2-phenylethyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 122362713
(2S)-N-cyclopentyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 164611559
(2S)-N-cyclobutyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 164617936
(2S)-N-methyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 164621320
(2S)-N-cyclohexyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 164623715
N-cyclopropyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 78120686
4-(4-Methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 78120688

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]methyl]acetamide?
The IUPAC name of N-[[(3S)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]methyl]acetamide (CID 145298669) is N-[[(3S)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3S)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]methyl]acetamide is CC(=O)NCC1=C(c2ccc(C)cc2)C[C@]2(CCc3cc(OCCCC(F)(F)F)ccc32)NC1=O.
What is the InChIKey of N-[[(3S)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]methyl]acetamide?
The InChIKey is GLDUIJCNXPQCEN-SANMLTNESA-N. The full InChI is InChI=1S/C27H29F3N2O3/c1-17-4-6-19(7-5-17)22-15-26(32-25(34)23(22)16-31-18(2)33)12-10-20-14-21(8-9-24(20)26)35-13-3-11-27(28,29)30/h4-9,14H,3,10-13,15-16H2,1-2H3,(H,31,33)(H,32,34)/t26-/m0/s1.
What are the key properties of N-[[(3S)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]methyl]acetamide?
N-[[(3S)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]methyl]acetamide has a molecular weight of 486.53 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]methyl]acetamide is sourced from PubChem (CID 145298669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).