ethane;2-methyl-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C23H34F3N3O — CID 157047391

IUPACethane;2-methyl-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCC.Cc1cc2c(NC3CCN(C4CCOCC4)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C21H28F3N3O.C2H6/c1-15-13-18-19(3-2-4-20(18)27(15)14-21(22,23)24)25-16-5-9-26(10-6-16)17-7-11-28-12-8-17;1-2/h2-4,13,16-17,25H,5-12,14H2,1H3;1-2H3
InChIKeyAHFHHVVWBGDJOO-UHFFFAOYSA-N
MW425.54 g/mol
LogP5.59
Rot. Bonds4

About ethane;2-methyl-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

ethane;2-methyl-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 157047391) has the molecular formula C23H34F3N3O and a molecular weight of 425.54 g/mol. Its IUPAC name is ethane;2-methyl-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound Nameethane;2-methyl-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID157047391
Molecular FormulaC23H34F3N3O
Molecular Weight425.54 g/mol
Exact Mass425.27
IUPAC Nameethane;2-methyl-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCC.Cc1cc2c(NC3CCN(C4CCOCC4)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C21H28F3N3O.C2H6/c1-15-13-18-19(3-2-4-20(18)27(15)14-21(22,23)24)25-16-5-9-26(10-6-16)17-7-11-28-12-8-17;1-2/h2-4,13,16-17,25H,5-12,14H2,1H3;1-2H3
InChIKeyAHFHHVVWBGDJOO-UHFFFAOYSA-N
XLogP5.59
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712168
ethane;2-methyl-N-(4-methylcyclohexyl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712354
acetylene;ethane;N-[1-(2-methoxyethyl)piperidin-4-yl]-2-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712157
2-[3-(2,6-difluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130337899
N-(3-fluoro-1-methylpiperidin-4-yl)-2-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712264
2-[3-(4-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 165372854
methanol;N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-2-[3-(oxan-4-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712230
sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate
CID 157047591
2-iodo-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid;3-methoxy-4-(prop-2-ynylamino)benzoic acid;palladium;tetrakis(triphenylphosphane)
CID 167681186
2-[3-(methylamino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130361852
N-(1-cyclopropylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712407
2-[4-(morpholin-4-ylmethyl)phenyl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157047817

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of ethane;2-methyl-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 157047391) is ethane;2-methyl-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for ethane;2-methyl-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for ethane;2-methyl-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is CC.Cc1cc2c(NC3CCN(C4CCOCC4)CC3)cccc2n1CC(F)(F)F.
What is the InChIKey of ethane;2-methyl-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is AHFHHVVWBGDJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O.C2H6/c1-15-13-18-19(3-2-4-20(18)27(15)14-21(22,23)24)25-16-5-9-26(10-6-16)17-7-11-28-12-8-17;1-2/h2-4,13,16-17,25H,5-12,14H2,1H3;1-2H3.
What are the key properties of ethane;2-methyl-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
ethane;2-methyl-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 425.54 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 157047391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).