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

C27H31F6N3O3 — CID 73212441

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]propanamide
SMILESCC(C)(C(=O)N[C@H](C(=O)NCCCN1CCOCC1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H31F6N3O3/c1-25(2,19-15-20(26(28,29)30)17-21(16-19)27(31,32)33)24(38)35-22(18-7-4-3-5-8-18)23(37)34-9-6-10-36-11-13-39-14-12-36/h3-5,7-8,15-17,22H,6,9-14H2,1-2H3,(H,34,37)(H,35,38)/t22-/m0/s1
InChIKeyFHXFWIZTTDFYNU-QFIPXVFZSA-N
MW559.55 g/mol
LogP4.70
Rot. Bonds9

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

2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]propanamide (PubChem CID 73212441) has the molecular formula C27H31F6N3O3 and a molecular weight of 559.55 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]propanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]propanamide
PubChem CID73212441
Molecular FormulaC27H31F6N3O3
Molecular Weight559.55 g/mol
Exact Mass559.23
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]propanamide
SMILESCC(C)(C(=O)N[C@H](C(=O)NCCCN1CCOCC1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H31F6N3O3/c1-25(2,19-15-20(26(28,29)30)17-21(16-19)27(31,32)33)24(38)35-22(18-7-4-3-5-8-18)23(37)34-9-6-10-36-11-13-39-14-12-36/h3-5,7-8,15-17,22H,6,9-14H2,1-2H3,(H,34,37)(H,35,38)/t22-/m0/s1
InChIKeyFHXFWIZTTDFYNU-QFIPXVFZSA-N
XLogP4.70
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.55
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]propanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]propanamide (CID 73212441) is 2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]propanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]propanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]propanamide is CC(C)(C(=O)N[C@H](C(=O)NCCCN1CCOCC1)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-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]propanamide?
The InChIKey is FHXFWIZTTDFYNU-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31F6N3O3/c1-25(2,19-15-20(26(28,29)30)17-21(16-19)27(31,32)33)24(38)35-22(18-7-4-3-5-8-18)23(37)34-9-6-10-36-11-13-39-14-12-36/h3-5,7-8,15-17,22H,6,9-14H2,1-2H3,(H,34,37)(H,35,38)/t22-/m0/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]propanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]propanamide has a molecular weight of 559.55 g/mol, XLogP of 4.70, 9 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-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]propanamide is sourced from PubChem (CID 73212441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).