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

C18H18F4N4O — CID 70887128

IUPAC1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
SMILESO=C(NCCc1ccc2c(n1)NCCC2)Nc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C18H18F4N4O/c19-15-13(18(20,21)22)4-1-5-14(15)26-17(27)24-10-8-12-7-6-11-3-2-9-23-16(11)25-12/h1,4-7H,2-3,8-10H2,(H,23,25)(H2,24,26,27)
InChIKeySHGLZAMTROXSML-UHFFFAOYSA-N
MW382.36 g/mol
LogP3.96
Rot. Bonds4

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

1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea (PubChem CID 70887128) has the molecular formula C18H18F4N4O and a molecular weight of 382.36 g/mol. Its IUPAC name is 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
PubChem CID70887128
Molecular FormulaC18H18F4N4O
Molecular Weight382.36 g/mol
Exact Mass382.14
IUPAC Name1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
SMILESO=C(NCCc1ccc2c(n1)NCCC2)Nc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C18H18F4N4O/c19-15-13(18(20,21)22)4-1-5-14(15)26-17(27)24-10-8-12-7-6-11-3-2-9-23-16(11)25-12/h1,4-7H,2-3,8-10H2,(H,23,25)(H2,24,26,27)
InChIKeySHGLZAMTROXSML-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-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
The IUPAC name of 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea (CID 70887128) is 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea.
What is the SMILES notation for 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
The canonical SMILES for 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea is O=C(NCCc1ccc2c(n1)NCCC2)Nc1cccc(C(F)(F)F)c1F.
What is the InChIKey of 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
The InChIKey is SHGLZAMTROXSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N4O/c19-15-13(18(20,21)22)4-1-5-14(15)26-17(27)24-10-8-12-7-6-11-3-2-9-23-16(11)25-12/h1,4-7H,2-3,8-10H2,(H,23,25)(H2,24,26,27).
What are the key properties of 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
1-[2-fluoro-3-(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-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea is sourced from PubChem (CID 70887128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).