1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(3-morpholin-4-ylquinoxalin-6-yl)phenyl]urea

C32H34F3N7O2 — CID 50922688

IUPAC1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(3-morpholin-4-ylquinoxalin-6-yl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4ccc5ncc(N6CCOCC6)nc5c4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H34F3N7O2/c1-40-10-12-41(13-11-40)21-24-4-8-26(19-27(24)32(33,34)35)38-31(43)37-25-6-2-22(3-7-25)23-5-9-28-29(18-23)39-30(20-36-28)42-14-16-44-17-15-42/h2-9,18-20H,10-17,21H2,1H3,(H2,37,38,43)
InChIKeyVWPSUWLCELBCAB-UHFFFAOYSA-N
MW605.67 g/mol
LogP5.54
Rot. Bonds6

About 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(3-morpholin-4-ylquinoxalin-6-yl)phenyl]urea

1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(3-morpholin-4-ylquinoxalin-6-yl)phenyl]urea (PubChem CID 50922688) has the molecular formula C32H34F3N7O2 and a molecular weight of 605.67 g/mol. Its IUPAC name is 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(3-morpholin-4-ylquinoxalin-6-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(3-morpholin-4-ylquinoxalin-6-yl)phenyl]urea
PubChem CID50922688
Molecular FormulaC32H34F3N7O2
Molecular Weight605.67 g/mol
Exact Mass605.27
IUPAC Name1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(3-morpholin-4-ylquinoxalin-6-yl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4ccc5ncc(N6CCOCC6)nc5c4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H34F3N7O2/c1-40-10-12-41(13-11-40)21-24-4-8-26(19-27(24)32(33,34)35)38-31(43)37-25-6-2-22(3-7-25)23-5-9-28-29(18-23)39-30(20-36-28)42-14-16-44-17-15-42/h2-9,18-20H,10-17,21H2,1H3,(H2,37,38,43)
InChIKeyVWPSUWLCELBCAB-UHFFFAOYSA-N
XLogP5.54
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.67
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(3-morpholin-4-ylquinoxalin-6-yl)phenyl]urea?
The IUPAC name of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(3-morpholin-4-ylquinoxalin-6-yl)phenyl]urea (CID 50922688) is 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(3-morpholin-4-ylquinoxalin-6-yl)phenyl]urea.
What is the SMILES notation for 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(3-morpholin-4-ylquinoxalin-6-yl)phenyl]urea?
The canonical SMILES for 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(3-morpholin-4-ylquinoxalin-6-yl)phenyl]urea is CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4ccc5ncc(N6CCOCC6)nc5c4)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(3-morpholin-4-ylquinoxalin-6-yl)phenyl]urea?
The InChIKey is VWPSUWLCELBCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N7O2/c1-40-10-12-41(13-11-40)21-24-4-8-26(19-27(24)32(33,34)35)38-31(43)37-25-6-2-22(3-7-25)23-5-9-28-29(18-23)39-30(20-36-28)42-14-16-44-17-15-42/h2-9,18-20H,10-17,21H2,1H3,(H2,37,38,43).
What are the key properties of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(3-morpholin-4-ylquinoxalin-6-yl)phenyl]urea?
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(3-morpholin-4-ylquinoxalin-6-yl)phenyl]urea has a molecular weight of 605.67 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(3-morpholin-4-ylquinoxalin-6-yl)phenyl]urea is sourced from PubChem (CID 50922688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).