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

C27H32F6N4O2 — CID 73212440

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-[2-(4-methylpiperazin-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide
SMILESCN1CCN(CCNC(=O)[C@@H](NC(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C27H32F6N4O2/c1-25(2,19-15-20(26(28,29)30)17-21(16-19)27(31,32)33)24(39)35-22(18-7-5-4-6-8-18)23(38)34-9-10-37-13-11-36(3)12-14-37/h4-8,15-17,22H,9-14H2,1-3H3,(H,34,38)(H,35,39)/t22-/m0/s1
InChIKeyJFGLWAYTUSEUIY-QFIPXVFZSA-N
MW558.57 g/mol
LogP4.22
Rot. Bonds8

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

2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-[2-(4-methylpiperazin-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide (PubChem CID 73212440) has the molecular formula C27H32F6N4O2 and a molecular weight of 558.57 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-[2-(4-methylpiperazin-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-[2-(4-methylpiperazin-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide
PubChem CID73212440
Molecular FormulaC27H32F6N4O2
Molecular Weight558.57 g/mol
Exact Mass558.24
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-[2-(4-methylpiperazin-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide
SMILESCN1CCN(CCNC(=O)[C@@H](NC(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C27H32F6N4O2/c1-25(2,19-15-20(26(28,29)30)17-21(16-19)27(31,32)33)24(39)35-22(18-7-5-4-6-8-18)23(38)34-9-10-37-13-11-36(3)12-14-37/h4-8,15-17,22H,9-14H2,1-3H3,(H,34,38)(H,35,39)/t22-/m0/s1
InChIKeyJFGLWAYTUSEUIY-QFIPXVFZSA-N
XLogP4.22
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.57
LogP ≤ 54.22
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-(4-methylpiperazin-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-[2-(4-methylpiperazin-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide (CID 73212440) is 2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-[2-(4-methylpiperazin-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-[2-(4-methylpiperazin-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-[2-(4-methylpiperazin-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide is CN1CCN(CCNC(=O)[C@@H](NC(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-[2-(4-methylpiperazin-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide?
The InChIKey is JFGLWAYTUSEUIY-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32F6N4O2/c1-25(2,19-15-20(26(28,29)30)17-21(16-19)27(31,32)33)24(39)35-22(18-7-5-4-6-8-18)23(38)34-9-10-37-13-11-36(3)12-14-37/h4-8,15-17,22H,9-14H2,1-3H3,(H,34,38)(H,35,39)/t22-/m0/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-[2-(4-methylpiperazin-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-[2-(4-methylpiperazin-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide has a molecular weight of 558.57 g/mol, XLogP of 4.22, 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-(4-methylpiperazin-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide is sourced from PubChem (CID 73212440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).