4-hydroxy-3,6,6-trimethyl-N-[1-oxo-1-[2-(trifluoromethyl)anilino]hexan-2-yl]-1,4,5,7-tetrahydroindole-2-carboxamide

C25H32F3N3O3 — CID 170260241

IUPAC4-hydroxy-3,6,6-trimethyl-N-[1-oxo-1-[2-(trifluoromethyl)anilino]hexan-2-yl]-1,4,5,7-tetrahydroindole-2-carboxamide
SMILESCCCCC(NC(=O)c1[nH]c2c(c1C)C(O)CC(C)(C)C2)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C25H32F3N3O3/c1-5-6-10-17(22(33)30-16-11-8-7-9-15(16)25(26,27)28)31-23(34)21-14(2)20-18(29-21)12-24(3,4)13-19(20)32/h7-9,11,17,19,29,32H,5-6,10,12-13H2,1-4H3,(H,30,33)(H,31,34)
InChIKeyODKSAHDPLUSGQP-UHFFFAOYSA-N
MW479.54 g/mol
LogP5.28
Rot. Bonds7

About 4-hydroxy-3,6,6-trimethyl-N-[1-oxo-1-[2-(trifluoromethyl)anilino]hexan-2-yl]-1,4,5,7-tetrahydroindole-2-carboxamide

4-hydroxy-3,6,6-trimethyl-N-[1-oxo-1-[2-(trifluoromethyl)anilino]hexan-2-yl]-1,4,5,7-tetrahydroindole-2-carboxamide (PubChem CID 170260241) has the molecular formula C25H32F3N3O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 4-hydroxy-3,6,6-trimethyl-N-[1-oxo-1-[2-(trifluoromethyl)anilino]hexan-2-yl]-1,4,5,7-tetrahydroindole-2-carboxamide.

Molecular Properties

Compound Name4-hydroxy-3,6,6-trimethyl-N-[1-oxo-1-[2-(trifluoromethyl)anilino]hexan-2-yl]-1,4,5,7-tetrahydroindole-2-carboxamide
PubChem CID170260241
Molecular FormulaC25H32F3N3O3
Molecular Weight479.54 g/mol
Exact Mass479.24
IUPAC Name4-hydroxy-3,6,6-trimethyl-N-[1-oxo-1-[2-(trifluoromethyl)anilino]hexan-2-yl]-1,4,5,7-tetrahydroindole-2-carboxamide
SMILESCCCCC(NC(=O)c1[nH]c2c(c1C)C(O)CC(C)(C)C2)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C25H32F3N3O3/c1-5-6-10-17(22(33)30-16-11-8-7-9-15(16)25(26,27)28)31-23(34)21-14(2)20-18(29-21)12-24(3,4)13-19(20)32/h7-9,11,17,19,29,32H,5-6,10,12-13H2,1-4H3,(H,30,33)(H,31,34)
InChIKeyODKSAHDPLUSGQP-UHFFFAOYSA-N
XLogP5.28
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[[4-[(tert-butylamino)methyl]phenyl]methylamino]-1-oxohexan-2-yl]-4-hydroxy-3,6,6-trimethyl-1,4,5,7-tetrahydroindole-2-carboxamide
CID 170260552
3,6,6-trimethyl-4-oxo-N-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]hexan-2-yl]-5,7-dihydro-1H-indole-2-carboxamide
CID 156745829
(2S)-2-ethyl-N-[2-(trifluoromethyl)phenyl]hexanamide
CID 7321292
N-[1-[(3-chlorophenyl)methylamino]-1-oxohexan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
CID 170259946
methyl 2-[(3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carbonyl)amino]hexanoate
CID 156745807
3-(ethylamino)-2-methyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 62853226
2-(pentylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 109005975
1-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19650949
N-[2-methyl-3-[[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]phenyl]propanamide
CID 47077586
N-pentyl-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108951939
2-amino-5-methoxy-N-[2-(trifluoromethyl)phenyl]pentanamide
CID 81082297
2-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 136538286

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,6,6-trimethyl-N-[1-oxo-1-[2-(trifluoromethyl)anilino]hexan-2-yl]-1,4,5,7-tetrahydroindole-2-carboxamide?
The IUPAC name of 4-hydroxy-3,6,6-trimethyl-N-[1-oxo-1-[2-(trifluoromethyl)anilino]hexan-2-yl]-1,4,5,7-tetrahydroindole-2-carboxamide (CID 170260241) is 4-hydroxy-3,6,6-trimethyl-N-[1-oxo-1-[2-(trifluoromethyl)anilino]hexan-2-yl]-1,4,5,7-tetrahydroindole-2-carboxamide.
What is the SMILES notation for 4-hydroxy-3,6,6-trimethyl-N-[1-oxo-1-[2-(trifluoromethyl)anilino]hexan-2-yl]-1,4,5,7-tetrahydroindole-2-carboxamide?
The canonical SMILES for 4-hydroxy-3,6,6-trimethyl-N-[1-oxo-1-[2-(trifluoromethyl)anilino]hexan-2-yl]-1,4,5,7-tetrahydroindole-2-carboxamide is CCCCC(NC(=O)c1[nH]c2c(c1C)C(O)CC(C)(C)C2)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 4-hydroxy-3,6,6-trimethyl-N-[1-oxo-1-[2-(trifluoromethyl)anilino]hexan-2-yl]-1,4,5,7-tetrahydroindole-2-carboxamide?
The InChIKey is ODKSAHDPLUSGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O3/c1-5-6-10-17(22(33)30-16-11-8-7-9-15(16)25(26,27)28)31-23(34)21-14(2)20-18(29-21)12-24(3,4)13-19(20)32/h7-9,11,17,19,29,32H,5-6,10,12-13H2,1-4H3,(H,30,33)(H,31,34).
What are the key properties of 4-hydroxy-3,6,6-trimethyl-N-[1-oxo-1-[2-(trifluoromethyl)anilino]hexan-2-yl]-1,4,5,7-tetrahydroindole-2-carboxamide?
4-hydroxy-3,6,6-trimethyl-N-[1-oxo-1-[2-(trifluoromethyl)anilino]hexan-2-yl]-1,4,5,7-tetrahydroindole-2-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 5.28, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,6,6-trimethyl-N-[1-oxo-1-[2-(trifluoromethyl)anilino]hexan-2-yl]-1,4,5,7-tetrahydroindole-2-carboxamide is sourced from PubChem (CID 170260241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).