1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-naphthalen-2-yloxyphenyl)urea

C30H29F3N4O2 — CID 134294502

IUPAC1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-naphthalen-2-yloxyphenyl)urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H29F3N4O2/c1-36-14-16-37(17-15-36)20-23-6-8-25(19-28(23)30(31,32)33)35-29(38)34-24-9-12-26(13-10-24)39-27-11-7-21-4-2-3-5-22(21)18-27/h2-13,18-19H,14-17,20H2,1H3,(H2,34,35,38)
InChIKeyDALOQNGTFFDAFY-UHFFFAOYSA-N
MW534.58 g/mol
LogP7.04
Rot. Bonds6

About 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-naphthalen-2-yloxyphenyl)urea

1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-naphthalen-2-yloxyphenyl)urea (PubChem CID 134294502) has the molecular formula C30H29F3N4O2 and a molecular weight of 534.58 g/mol. Its IUPAC name is 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-naphthalen-2-yloxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-naphthalen-2-yloxyphenyl)urea
PubChem CID134294502
Molecular FormulaC30H29F3N4O2
Molecular Weight534.58 g/mol
Exact Mass534.22
IUPAC Name1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-naphthalen-2-yloxyphenyl)urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H29F3N4O2/c1-36-14-16-37(17-15-36)20-23-6-8-25(19-28(23)30(31,32)33)35-29(38)34-24-9-12-26(13-10-24)39-27-11-7-21-4-2-3-5-22(21)18-27/h2-13,18-19H,14-17,20H2,1H3,(H2,34,35,38)
InChIKeyDALOQNGTFFDAFY-UHFFFAOYSA-N
XLogP7.04
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-naphthalen-2-yloxyphenyl)urea?
The IUPAC name of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-naphthalen-2-yloxyphenyl)urea (CID 134294502) is 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-naphthalen-2-yloxyphenyl)urea.
What is the SMILES notation for 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-naphthalen-2-yloxyphenyl)urea?
The canonical SMILES for 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-naphthalen-2-yloxyphenyl)urea is CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-naphthalen-2-yloxyphenyl)urea?
The InChIKey is DALOQNGTFFDAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O2/c1-36-14-16-37(17-15-36)20-23-6-8-25(19-28(23)30(31,32)33)35-29(38)34-24-9-12-26(13-10-24)39-27-11-7-21-4-2-3-5-22(21)18-27/h2-13,18-19H,14-17,20H2,1H3,(H2,34,35,38).
What are the key properties of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-naphthalen-2-yloxyphenyl)urea?
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-naphthalen-2-yloxyphenyl)urea has a molecular weight of 534.58 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-naphthalen-2-yloxyphenyl)urea is sourced from PubChem (CID 134294502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).