1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea

C18H18F4N4O — CID 70887062

IUPAC1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
SMILESO=C(NCCc1ccc2c(n1)NCCC2)Nc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H18F4N4O/c19-13-8-12(18(20,21)22)9-15(10-13)26-17(27)24-7-5-14-4-3-11-2-1-6-23-16(11)25-14/h3-4,8-10H,1-2,5-7H2,(H,23,25)(H2,24,26,27)
InChIKeyCDKFXRRJGSGLBS-UHFFFAOYSA-N
MW382.36 g/mol
LogP3.96
Rot. Bonds4

About 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea

1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea (PubChem CID 70887062) has the molecular formula C18H18F4N4O and a molecular weight of 382.36 g/mol. Its IUPAC name is 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
PubChem CID70887062
Molecular FormulaC18H18F4N4O
Molecular Weight382.36 g/mol
Exact Mass382.14
IUPAC Name1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
SMILESO=C(NCCc1ccc2c(n1)NCCC2)Nc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H18F4N4O/c19-13-8-12(18(20,21)22)9-15(10-13)26-17(27)24-7-5-14-4-3-11-2-1-6-23-16(11)25-14/h3-4,8-10H,1-2,5-7H2,(H,23,25)(H2,24,26,27)
InChIKeyCDKFXRRJGSGLBS-UHFFFAOYSA-N
XLogP3.96
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
The IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea (CID 70887062) is 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea.
What is the SMILES notation for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
The canonical SMILES for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea is O=C(NCCc1ccc2c(n1)NCCC2)Nc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
The InChIKey is CDKFXRRJGSGLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N4O/c19-13-8-12(18(20,21)22)9-15(10-13)26-17(27)24-7-5-14-4-3-11-2-1-6-23-16(11)25-14/h3-4,8-10H,1-2,5-7H2,(H,23,25)(H2,24,26,27).
What are the key properties of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea has a molecular weight of 382.36 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea is sourced from PubChem (CID 70887062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).