2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-2-[2-(2-hydroxyethylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylpropanamide

C24H27F6N3O3 — CID 73212363

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-2-[2-(2-hydroxyethylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylpropanamide
SMILESCC(C)(C(=O)N[C@H](C(=O)NCCNCCO)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H27F6N3O3/c1-22(2,16-12-17(23(25,26)27)14-18(13-16)24(28,29)30)21(36)33-19(15-6-4-3-5-7-15)20(35)32-9-8-31-10-11-34/h3-7,12-14,19,31,34H,8-11H2,1-2H3,(H,32,35)(H,33,36)/t19-/m0/s1
InChIKeyNFZYNNCHWHGBIM-IBGZPJMESA-N
MW519.49 g/mol
LogP3.56
Rot. Bonds10

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-2-[2-(2-hydroxyethylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-2-[2-(2-hydroxyethylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylpropanamide (PubChem CID 73212363) has the molecular formula C24H27F6N3O3 and a molecular weight of 519.49 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-2-[2-(2-hydroxyethylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-2-[2-(2-hydroxyethylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylpropanamide
PubChem CID73212363
Molecular FormulaC24H27F6N3O3
Molecular Weight519.49 g/mol
Exact Mass519.20
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-2-[2-(2-hydroxyethylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylpropanamide
SMILESCC(C)(C(=O)N[C@H](C(=O)NCCNCCO)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H27F6N3O3/c1-22(2,16-12-17(23(25,26)27)14-18(13-16)24(28,29)30)21(36)33-19(15-6-4-3-5-7-15)20(35)32-9-8-31-10-11-34/h3-7,12-14,19,31,34H,8-11H2,1-2H3,(H,32,35)(H,33,36)/t19-/m0/s1
InChIKeyNFZYNNCHWHGBIM-IBGZPJMESA-N
XLogP3.56
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.49
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]propanamide
CID 110487743
N-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide
CID 71848431
2-[3,5-bis(trifluoromethyl)phenyl]-N-butyl-2-methylpropanamide
CID 102482272
2-(carbamoylamino)-N-(4-hydroxybutyl)-2-phenylacetamide
CID 106842975
tert-butyl-[2-(2-hydroxyethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 66802303
3-[3,5-bis(trifluoromethyl)phenyl]-3-phenylpropanoic acid
CID 132543215
N-[2-[(2,2-diphenylacetyl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 55546186
2-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(2-chlorophenyl)phenyl]methyl]-2-methylpropanamide
CID 57031934
2-(2-hydroxyethylamino)ethanol;[(1S)-1-phenylethyl]boronic acid
CID 121012623
2-(2-hydroxyethylamino)ethanol;2-phenylpropanoic acid
CID 160914011
N-[2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 11353173
(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]pentanedioic acid
CID 172564794

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-2-[2-(2-hydroxyethylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylpropanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-2-[2-(2-hydroxyethylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylpropanamide (CID 73212363) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-2-[2-(2-hydroxyethylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylpropanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-2-[2-(2-hydroxyethylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-2-[2-(2-hydroxyethylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylpropanamide is CC(C)(C(=O)N[C@H](C(=O)NCCNCCO)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-2-[2-(2-hydroxyethylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylpropanamide?
The InChIKey is NFZYNNCHWHGBIM-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27F6N3O3/c1-22(2,16-12-17(23(25,26)27)14-18(13-16)24(28,29)30)21(36)33-19(15-6-4-3-5-7-15)20(35)32-9-8-31-10-11-34/h3-7,12-14,19,31,34H,8-11H2,1-2H3,(H,32,35)(H,33,36)/t19-/m0/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-2-[2-(2-hydroxyethylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-2-[2-(2-hydroxyethylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylpropanamide has a molecular weight of 519.49 g/mol, XLogP of 3.56, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-2-[2-(2-hydroxyethylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylpropanamide is sourced from PubChem (CID 73212363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).