1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride

C23H25ClF3N5O2 — CID 10391094

IUPAC1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride
SMILESCOc1nc(N2CCC(NC(=O)Nc3cccc4c(C)nccc34)CC2)ccc1C(F)(F)F.Cl
InChIInChI=1S/C23H24F3N5O2.ClH/c1-14-16-4-3-5-19(17(16)8-11-27-14)29-22(32)28-15-9-12-31(13-10-15)20-7-6-18(23(24,25)26)21(30-20)33-2;/h3-8,11,15H,9-10,12-13H2,1-2H3,(H2,28,29,32);1H
InChIKeyHLEUJKMXORKRAP-UHFFFAOYSA-N
MW495.93 g/mol
LogP5.18
Rot. Bonds4

About 1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride

1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride (PubChem CID 10391094) has the molecular formula C23H25ClF3N5O2 and a molecular weight of 495.93 g/mol. Its IUPAC name is 1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride.

Molecular Properties

Compound Name1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride
PubChem CID10391094
Molecular FormulaC23H25ClF3N5O2
Molecular Weight495.93 g/mol
Exact Mass495.16
IUPAC Name1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride
SMILESCOc1nc(N2CCC(NC(=O)Nc3cccc4c(C)nccc34)CC2)ccc1C(F)(F)F.Cl
InChIInChI=1S/C23H24F3N5O2.ClH/c1-14-16-4-3-5-19(17(16)8-11-27-14)29-22(32)28-15-9-12-31(13-10-15)20-7-6-18(23(24,25)26)21(30-20)33-2;/h3-8,11,15H,9-10,12-13H2,1-2H3,(H2,28,29,32);1H
InChIKeyHLEUJKMXORKRAP-UHFFFAOYSA-N
XLogP5.18
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.93
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride with MolForge

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Related Compounds

1-(7-Methoxyquinolin-4-yl)-3-[6-(trifluoromethyl)pyridin-2-yl]urea
CID 49830684
1-Isoquinolin-5-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237326
1-[4-[2-[3-(Quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidin-1-yl]ethanone
CID 54759922
2-Methoxy-1-[4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidin-1-yl]ethanone
CID 54759926
US10927111, Example 68
CID 155253651
US11407737, Example 25
CID 162764817
4-methoxy-N-phenyl-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 71459537
2-methoxy-5-[4-[[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile
CID 155560222
1-[3-[7-(2-Methoxypyridin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 44548051
1-[4-[5-Fluoro-2-(1-quinolin-2-ylazetidin-3-yl)oxy-3-pyridinyl]piperidin-1-yl]ethanone
CID 58547887
1-[3-(2-methoxy-3-pyridinyl)pyrido[2,3-b]pyrazin-6-yl]-3-[(2R)-5-phenylpentan-2-yl]urea
CID 66558015
3-[4-[[4-(difluoromethoxy)-2-fluorophenyl]methyl]piperazin-1-yl]-7-methyl-N-propan-2-ylpyrido[3,4-b]pyrazin-2-amine
CID 118310216

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride?
The IUPAC name of 1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride (CID 10391094) is 1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride.
What is the SMILES notation for 1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride?
The canonical SMILES for 1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride is COc1nc(N2CCC(NC(=O)Nc3cccc4c(C)nccc34)CC2)ccc1C(F)(F)F.Cl.
What is the InChIKey of 1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride?
The InChIKey is HLEUJKMXORKRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2.ClH/c1-14-16-4-3-5-19(17(16)8-11-27-14)29-22(32)28-15-9-12-31(13-10-15)20-7-6-18(23(24,25)26)21(30-20)33-2;/h3-8,11,15H,9-10,12-13H2,1-2H3,(H2,28,29,32);1H.
What are the key properties of 1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride?
1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride has a molecular weight of 495.93 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride is sourced from PubChem (CID 10391094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).