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

C18H18ClF3N4O — CID 71590313

IUPAC1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
SMILESO=C(NCCc1ccc2c(n1)NCCC2)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H18ClF3N4O/c19-14-10-12(18(20,21)22)4-6-15(14)26-17(27)24-9-7-13-5-3-11-2-1-8-23-16(11)25-13/h3-6,10H,1-2,7-9H2,(H,23,25)(H2,24,26,27)
InChIKeyVSOOEMWGLGVLRD-UHFFFAOYSA-N
MW398.82 g/mol
LogP4.48
Rot. Bonds4

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

1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea (PubChem CID 71590313) has the molecular formula C18H18ClF3N4O and a molecular weight of 398.82 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
PubChem CID71590313
Molecular FormulaC18H18ClF3N4O
Molecular Weight398.82 g/mol
Exact Mass398.11
IUPAC Name1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
SMILESO=C(NCCc1ccc2c(n1)NCCC2)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H18ClF3N4O/c19-14-10-12(18(20,21)22)4-6-15(14)26-17(27)24-9-7-13-5-3-11-2-1-8-23-16(11)25-13/h3-6,10H,1-2,7-9H2,(H,23,25)(H2,24,26,27)
InChIKeyVSOOEMWGLGVLRD-UHFFFAOYSA-N
XLogP4.48
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(4-Chlorophenyl)-3-[3-(6-piperidin-1-yl-2-pyridinyl)phenyl]urea
CID 69240356
1-(2-Isopropylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
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CID 70887095
4-[8-(Butyl-ethyl-amino)-6-methyl-2-oxo-2,3-dihydro-1H-pyrido[2,3-b]pyrazin-4-yl]-3-chloro-benzonitrile
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3-Chloro-4-(8-dipropylamino-6-methyl-2-oxo-2,3-dihydro-1H-pyrido[2,3-b]pyrazin-4-yl)-benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea (CID 71590313) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea.
What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea is O=C(NCCc1ccc2c(n1)NCCC2)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
The InChIKey is VSOOEMWGLGVLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O/c19-14-10-12(18(20,21)22)4-6-15(14)26-17(27)24-9-7-13-5-3-11-2-1-8-23-16(11)25-13/h3-6,10H,1-2,7-9H2,(H,23,25)(H2,24,26,27).
What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea has a molecular weight of 398.82 g/mol, XLogP of 4.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea is sourced from PubChem (CID 71590313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).