1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-methoxynaphthalen-1-yl)urea

C19H14ClF3N2O2 — CID 54585485

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-methoxynaphthalen-1-yl)urea
SMILESCOc1ccc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2c1
InChIInChI=1S/C19H14ClF3N2O2/c1-27-13-7-5-11-3-2-4-17(14(11)10-13)25-18(26)24-12-6-8-16(20)15(9-12)19(21,22)23/h2-10H,1H3,(H2,24,25,26)
InChIKeySURSCLPEBXFDGH-UHFFFAOYSA-N
MW394.78 g/mol
LogP6.16
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-methoxynaphthalen-1-yl)urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-methoxynaphthalen-1-yl)urea (PubChem CID 54585485) has the molecular formula C19H14ClF3N2O2 and a molecular weight of 394.78 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-methoxynaphthalen-1-yl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-methoxynaphthalen-1-yl)urea
PubChem CID54585485
Molecular FormulaC19H14ClF3N2O2
Molecular Weight394.78 g/mol
Exact Mass394.07
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-methoxynaphthalen-1-yl)urea
SMILESCOc1ccc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2c1
InChIInChI=1S/C19H14ClF3N2O2/c1-27-13-7-5-11-3-2-4-17(14(11)10-13)25-18(26)24-12-6-8-16(20)15(9-12)19(21,22)23/h2-10H,1H3,(H2,24,25,26)
InChIKeySURSCLPEBXFDGH-UHFFFAOYSA-N
XLogP6.16
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.78
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-methoxynaphthalen-1-yl)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-methoxynaphthalen-1-yl)urea (CID 54585485) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-methoxynaphthalen-1-yl)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-methoxynaphthalen-1-yl)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-methoxynaphthalen-1-yl)urea is COc1ccc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-methoxynaphthalen-1-yl)urea?
The InChIKey is SURSCLPEBXFDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O2/c1-27-13-7-5-11-3-2-4-17(14(11)10-13)25-18(26)24-12-6-8-16(20)15(9-12)19(21,22)23/h2-10H,1H3,(H2,24,25,26).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-methoxynaphthalen-1-yl)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-methoxynaphthalen-1-yl)urea has a molecular weight of 394.78 g/mol, XLogP of 6.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(7-methoxynaphthalen-1-yl)urea is sourced from PubChem (CID 54585485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).