2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide

C26H29F6N3O3 — CID 73212439

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide
SMILESCC(C)(C(=O)N[C@H](C(=O)NCCN1CCOCC1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H29F6N3O3/c1-24(2,18-14-19(25(27,28)29)16-20(15-18)26(30,31)32)23(37)34-21(17-6-4-3-5-7-17)22(36)33-8-9-35-10-12-38-13-11-35/h3-7,14-16,21H,8-13H2,1-2H3,(H,33,36)(H,34,37)/t21-/m0/s1
InChIKeyYQFOLIIAPDJRBR-NRFANRHFSA-N
MW545.52 g/mol
LogP4.31
Rot. Bonds8

About 2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide

2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide (PubChem CID 73212439) has the molecular formula C26H29F6N3O3 and a molecular weight of 545.52 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide
PubChem CID73212439
Molecular FormulaC26H29F6N3O3
Molecular Weight545.52 g/mol
Exact Mass545.21
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide
SMILESCC(C)(C(=O)N[C@H](C(=O)NCCN1CCOCC1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H29F6N3O3/c1-24(2,18-14-19(25(27,28)29)16-20(15-18)26(30,31)32)23(37)34-21(17-6-4-3-5-7-17)22(36)33-8-9-35-10-12-38-13-11-35/h3-7,14-16,21H,8-13H2,1-2H3,(H,33,36)(H,34,37)/t21-/m0/s1
InChIKeyYQFOLIIAPDJRBR-NRFANRHFSA-N
XLogP4.31
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.52
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide (CID 73212439) is 2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide is CC(C)(C(=O)N[C@H](C(=O)NCCN1CCOCC1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide?
The InChIKey is YQFOLIIAPDJRBR-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29F6N3O3/c1-24(2,18-14-19(25(27,28)29)16-20(15-18)26(30,31)32)23(37)34-21(17-6-4-3-5-7-17)22(36)33-8-9-35-10-12-38-13-11-35/h3-7,14-16,21H,8-13H2,1-2H3,(H,33,36)(H,34,37)/t21-/m0/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide has a molecular weight of 545.52 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide is sourced from PubChem (CID 73212439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).