1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea

C23H23ClF3N5O — CID 10390305

IUPAC1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea
SMILESCc1cc2c(NC(=O)NC3CCN(c4ccc(Cl)c(C(F)(F)F)n4)CC3)cccc2c(C)n1
InChIInChI=1S/C23H23ClF3N5O/c1-13-12-17-16(14(2)28-13)4-3-5-19(17)30-22(33)29-15-8-10-32(11-9-15)20-7-6-18(24)21(31-20)23(25,26)27/h3-7,12,15H,8-11H2,1-2H3,(H2,29,30,33)
InChIKeyDTPIYBNPWQECFR-UHFFFAOYSA-N
MW477.92 g/mol
LogP5.71
Rot. Bonds3

About 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea

1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea (PubChem CID 10390305) has the molecular formula C23H23ClF3N5O and a molecular weight of 477.92 g/mol. Its IUPAC name is 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea
PubChem CID10390305
Molecular FormulaC23H23ClF3N5O
Molecular Weight477.92 g/mol
Exact Mass477.15
IUPAC Name1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea
SMILESCc1cc2c(NC(=O)NC3CCN(c4ccc(Cl)c(C(F)(F)F)n4)CC3)cccc2c(C)n1
InChIInChI=1S/C23H23ClF3N5O/c1-13-12-17-16(14(2)28-13)4-3-5-19(17)30-22(33)29-15-8-10-32(11-9-15)20-7-6-18(24)21(31-20)23(25,26)27/h3-7,12,15H,8-11H2,1-2H3,(H2,29,30,33)
InChIKeyDTPIYBNPWQECFR-UHFFFAOYSA-N
XLogP5.71
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.92
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea with MolForge

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Related Compounds

Ezurpimtrostat
CID 121305180
1-Isoquinolin-8-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237098
1-Isoquinolin-5-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237326
1-(2-Chlorophenyl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
CID 16023499
1-(1-Naphthyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 70887131
1-Isoquinolin-7-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237020
1-(Isoquinolin-4-yl)-3-((2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl)methyl)urea
CID 71237137
1-Isoquinolin-6-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237192
1-[(2R)-4-(3-chloro-5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one
CID 162652428
1-(3-Chlorophenyl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
CID 16023463
1-[3-[[4-[[7-(Trifluoromethyl)quinolin-2-yl]amino]piperidin-1-yl]methyl]-9-azabicyclo[3.3.1]non-2-en-9-yl]ethanone
CID 44455561
1-[3-[[4-[(6-Chloroquinolin-2-yl)amino]piperidin-1-yl]methyl]-9-azabicyclo[3.3.1]non-2-en-9-yl]ethanone
CID 44455593

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea?
The IUPAC name of 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea (CID 10390305) is 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea.
What is the SMILES notation for 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea?
The canonical SMILES for 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea is Cc1cc2c(NC(=O)NC3CCN(c4ccc(Cl)c(C(F)(F)F)n4)CC3)cccc2c(C)n1.
What is the InChIKey of 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea?
The InChIKey is DTPIYBNPWQECFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5O/c1-13-12-17-16(14(2)28-13)4-3-5-19(17)30-22(33)29-15-8-10-32(11-9-15)20-7-6-18(24)21(31-20)23(25,26)27/h3-7,12,15H,8-11H2,1-2H3,(H2,29,30,33).
What are the key properties of 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea?
1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea has a molecular weight of 477.92 g/mol, XLogP of 5.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea is sourced from PubChem (CID 10390305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).