1-quinolin-8-yl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea

C18H16F3N5O — CID 48768630

IUPAC1-quinolin-8-yl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea
SMILESO=C(NCCNc1ccc(C(F)(F)F)cn1)Nc1cccc2cccnc12
InChIInChI=1S/C18H16F3N5O/c19-18(20,21)13-6-7-15(25-11-13)22-9-10-24-17(27)26-14-5-1-3-12-4-2-8-23-16(12)14/h1-8,11H,9-10H2,(H,22,25)(H2,24,26,27)
InChIKeyOXYDSOBZHXVROF-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.88
Rot. Bonds5

About 1-quinolin-8-yl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea

1-quinolin-8-yl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea (PubChem CID 48768630) has the molecular formula C18H16F3N5O and a molecular weight of 375.35 g/mol. Its IUPAC name is 1-quinolin-8-yl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea.

Molecular Properties

Compound Name1-quinolin-8-yl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea
PubChem CID48768630
Molecular FormulaC18H16F3N5O
Molecular Weight375.35 g/mol
Exact Mass375.13
IUPAC Name1-quinolin-8-yl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea
SMILESO=C(NCCNc1ccc(C(F)(F)F)cn1)Nc1cccc2cccnc12
InChIInChI=1S/C18H16F3N5O/c19-18(20,21)13-6-7-15(25-11-13)22-9-10-24-17(27)26-14-5-1-3-12-4-2-8-23-16(12)14/h1-8,11H,9-10H2,(H,22,25)(H2,24,26,27)
InChIKeyOXYDSOBZHXVROF-UHFFFAOYSA-N
XLogP3.88
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-quinolin-8-yl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea with MolForge

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Related Compounds

1-[3-(4-tert-butylphenoxy)propyl]-3-quinolin-8-ylurea
CID 108882910
1-propyl-3-quinolin-8-ylurea
CID 13078451
1-(2-pyridin-2-ylethyl)-3-quinolin-8-ylurea
CID 47032875
4-fluoro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 46423305
1-[2-(2-fluorophenoxy)ethyl]-3-quinolin-8-ylurea
CID 112970303
prop-1-en-2-yl 3-(quinolin-8-ylcarbamoylamino)propanoate
CID 118422332
N-(4-tert-butylphenyl)-N'-quinolin-8-ylpropanediamide
CID 108954735
N'-quinolin-8-yl-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 108956077
2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide
CID 51122329
1-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea
CID 86931397
1-(2-hydroxypropyl)-3-quinolin-8-ylurea
CID 47032842
1-(4-hydroxy-2,2-dimethylpentyl)-3-quinolin-8-ylurea
CID 111473382

Frequently Asked Questions

What is the IUPAC name of 1-quinolin-8-yl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea?
The IUPAC name of 1-quinolin-8-yl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea (CID 48768630) is 1-quinolin-8-yl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea.
What is the SMILES notation for 1-quinolin-8-yl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea?
The canonical SMILES for 1-quinolin-8-yl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea is O=C(NCCNc1ccc(C(F)(F)F)cn1)Nc1cccc2cccnc12.
What is the InChIKey of 1-quinolin-8-yl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea?
The InChIKey is OXYDSOBZHXVROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O/c19-18(20,21)13-6-7-15(25-11-13)22-9-10-24-17(27)26-14-5-1-3-12-4-2-8-23-16(12)14/h1-8,11H,9-10H2,(H,22,25)(H2,24,26,27).
What are the key properties of 1-quinolin-8-yl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea?
1-quinolin-8-yl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea has a molecular weight of 375.35 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinolin-8-yl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea is sourced from PubChem (CID 48768630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).