1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]urea

C19H21F3N4O — CID 46207749

IUPAC1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCCc1ccc2c(n1)NCCC2)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H21F3N4O/c20-19(21,22)14-6-9-16(10-7-14)26-18(27)24-12-2-4-15-8-5-13-3-1-11-23-17(13)25-15/h5-10H,1-4,11-12H2,(H,23,25)(H2,24,26,27)
InChIKeyPMPJVFFFDYPXEO-UHFFFAOYSA-N
MW378.40 g/mol
LogP4.21
Rot. Bonds5

About 1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 46207749) has the molecular formula C19H21F3N4O and a molecular weight of 378.40 g/mol. Its IUPAC name is 1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID46207749
Molecular FormulaC19H21F3N4O
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC Name1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCCc1ccc2c(n1)NCCC2)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H21F3N4O/c20-19(21,22)14-6-9-16(10-7-14)26-18(27)24-12-2-4-15-8-5-13-3-1-11-23-17(13)25-15/h5-10H,1-4,11-12H2,(H,23,25)(H2,24,26,27)
InChIKeyPMPJVFFFDYPXEO-UHFFFAOYSA-N
XLogP4.21
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 70887059
1-(4-phenoxyphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 70887068
1-(4-morpholin-4-ylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 46207633
1-(2-chloro-6-fluorophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 71590317
1-(2,6-difluorophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 71590230
1-(3,5-dimethoxyphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 71590396
1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-(2,3,4-trifluorophenyl)urea
CID 70887077
1-(5-fluoro-2-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 70887060
1-(cyclopropylmethyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 71590224
5-amino-N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]spiro[2.3]hexane-2-carboxamide
CID 166295535
4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride
CID 169448886
tert-butyl N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]carbamate
CID 54085210

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 46207749) is 1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(NCCCc1ccc2c(n1)NCCC2)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is PMPJVFFFDYPXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O/c20-19(21,22)14-6-9-16(10-7-14)26-18(27)24-12-2-4-15-8-5-13-3-1-11-23-17(13)25-15/h5-10H,1-4,11-12H2,(H,23,25)(H2,24,26,27).
What are the key properties of 1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 378.40 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 46207749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).