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

C23H24F3N5O2 — CID 10391095

IUPAC1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea
SMILESCOc1nc(N2CCC(NC(=O)Nc3cccc4c(C)nccc34)CC2)ccc1C(F)(F)F
InChIInChI=1S/C23H24F3N5O2/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)
InChIKeyHDRCHPXYDBPQPS-UHFFFAOYSA-N
MW459.47 g/mol
LogP4.76
Rot. Bonds4

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

1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea (PubChem CID 10391095) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is 1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea
PubChem CID10391095
Molecular FormulaC23H24F3N5O2
Molecular Weight459.47 g/mol
Exact Mass459.19
IUPAC Name1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea
SMILESCOc1nc(N2CCC(NC(=O)Nc3cccc4c(C)nccc34)CC2)ccc1C(F)(F)F
InChIInChI=1S/C23H24F3N5O2/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)
InChIKeyHDRCHPXYDBPQPS-UHFFFAOYSA-N
XLogP4.76
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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?
The IUPAC name of 1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea (CID 10391095) is 1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea.
What is the SMILES notation for 1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea?
The canonical SMILES for 1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea is COc1nc(N2CCC(NC(=O)Nc3cccc4c(C)nccc34)CC2)ccc1C(F)(F)F.
What is the InChIKey of 1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea?
The InChIKey is HDRCHPXYDBPQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2/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).
What are the key properties of 1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea?
1-[1-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1-methylisoquinolin-5-yl)urea has a molecular weight of 459.47 g/mol, XLogP of 4.76, 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 is sourced from PubChem (CID 10391095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).