ethane;1-[(4R)-1-(2-fluoroethyl)-3-(2-fluoro-4-methoxy-6-methylphenyl)piperidin-4-yl]-3-(5-methyl-2-pyridinyl)urea;molecular hydrogen

C26H44F2N4O2 — CID 153340133

IUPACethane;1-[(4R)-1-(2-fluoroethyl)-3-(2-fluoro-4-methoxy-6-methylphenyl)piperidin-4-yl]-3-(5-methyl-2-pyridinyl)urea;molecular hydrogen
SMILESCC.CC.COc1cc(C)c(C2CN(CCF)CC[C@H]2NC(=O)Nc2ccc(C)cn2)c(F)c1.[H][H].[H][H]
InChIInChI=1S/C22H28F2N4O2.2C2H6.2H2/c1-14-4-5-20(25-12-14)27-22(29)26-19-6-8-28(9-7-23)13-17(19)21-15(2)10-16(30-3)11-18(21)24;2*1-2;;/h4-5,10-12,17,19H,6-9,13H2,1-3H3,(H2,25,26,27,29);2*1-2H3;2*1H/t17?,19-;;;;/m1..../s1
InChIKeyDMCJJOFEYQLOOJ-JSBMFFGHSA-N
MW482.66 g/mol
LogP6.34
Rot. Bonds6

About ethane;1-[(4R)-1-(2-fluoroethyl)-3-(2-fluoro-4-methoxy-6-methylphenyl)piperidin-4-yl]-3-(5-methyl-2-pyridinyl)urea;molecular hydrogen

ethane;1-[(4R)-1-(2-fluoroethyl)-3-(2-fluoro-4-methoxy-6-methylphenyl)piperidin-4-yl]-3-(5-methyl-2-pyridinyl)urea;molecular hydrogen (PubChem CID 153340133) has the molecular formula C26H44F2N4O2 and a molecular weight of 482.66 g/mol. Its IUPAC name is ethane;1-[(4R)-1-(2-fluoroethyl)-3-(2-fluoro-4-methoxy-6-methylphenyl)piperidin-4-yl]-3-(5-methyl-2-pyridinyl)urea;molecular hydrogen.

Molecular Properties

Compound Nameethane;1-[(4R)-1-(2-fluoroethyl)-3-(2-fluoro-4-methoxy-6-methylphenyl)piperidin-4-yl]-3-(5-methyl-2-pyridinyl)urea;molecular hydrogen
PubChem CID153340133
Molecular FormulaC26H44F2N4O2
Molecular Weight482.66 g/mol
Exact Mass482.34
IUPAC Nameethane;1-[(4R)-1-(2-fluoroethyl)-3-(2-fluoro-4-methoxy-6-methylphenyl)piperidin-4-yl]-3-(5-methyl-2-pyridinyl)urea;molecular hydrogen
SMILESCC.CC.COc1cc(C)c(C2CN(CCF)CC[C@H]2NC(=O)Nc2ccc(C)cn2)c(F)c1.[H][H].[H][H]
InChIInChI=1S/C22H28F2N4O2.2C2H6.2H2/c1-14-4-5-20(25-12-14)27-22(29)26-19-6-8-28(9-7-23)13-17(19)21-15(2)10-16(30-3)11-18(21)24;2*1-2;;/h4-5,10-12,17,19H,6-9,13H2,1-3H3,(H2,25,26,27,29);2*1-2H3;2*1H/t17?,19-;;;;/m1..../s1
InChIKeyDMCJJOFEYQLOOJ-JSBMFFGHSA-N
XLogP6.34
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[(4R)-1-(2-fluoroethyl)-3-(2-fluoro-4-methoxy-6-methylphenyl)piperidin-4-yl]-3-(5-methyl-2-pyridinyl)urea;molecular hydrogen?
The IUPAC name of ethane;1-[(4R)-1-(2-fluoroethyl)-3-(2-fluoro-4-methoxy-6-methylphenyl)piperidin-4-yl]-3-(5-methyl-2-pyridinyl)urea;molecular hydrogen (CID 153340133) is ethane;1-[(4R)-1-(2-fluoroethyl)-3-(2-fluoro-4-methoxy-6-methylphenyl)piperidin-4-yl]-3-(5-methyl-2-pyridinyl)urea;molecular hydrogen.
What is the SMILES notation for ethane;1-[(4R)-1-(2-fluoroethyl)-3-(2-fluoro-4-methoxy-6-methylphenyl)piperidin-4-yl]-3-(5-methyl-2-pyridinyl)urea;molecular hydrogen?
The canonical SMILES for ethane;1-[(4R)-1-(2-fluoroethyl)-3-(2-fluoro-4-methoxy-6-methylphenyl)piperidin-4-yl]-3-(5-methyl-2-pyridinyl)urea;molecular hydrogen is CC.CC.COc1cc(C)c(C2CN(CCF)CC[C@H]2NC(=O)Nc2ccc(C)cn2)c(F)c1.[H][H].[H][H].
What is the InChIKey of ethane;1-[(4R)-1-(2-fluoroethyl)-3-(2-fluoro-4-methoxy-6-methylphenyl)piperidin-4-yl]-3-(5-methyl-2-pyridinyl)urea;molecular hydrogen?
The InChIKey is DMCJJOFEYQLOOJ-JSBMFFGHSA-N. The full InChI is InChI=1S/C22H28F2N4O2.2C2H6.2H2/c1-14-4-5-20(25-12-14)27-22(29)26-19-6-8-28(9-7-23)13-17(19)21-15(2)10-16(30-3)11-18(21)24;2*1-2;;/h4-5,10-12,17,19H,6-9,13H2,1-3H3,(H2,25,26,27,29);2*1-2H3;2*1H/t17?,19-;;;;/m1..../s1.
What are the key properties of ethane;1-[(4R)-1-(2-fluoroethyl)-3-(2-fluoro-4-methoxy-6-methylphenyl)piperidin-4-yl]-3-(5-methyl-2-pyridinyl)urea;molecular hydrogen?
ethane;1-[(4R)-1-(2-fluoroethyl)-3-(2-fluoro-4-methoxy-6-methylphenyl)piperidin-4-yl]-3-(5-methyl-2-pyridinyl)urea;molecular hydrogen has a molecular weight of 482.66 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(4R)-1-(2-fluoroethyl)-3-(2-fluoro-4-methoxy-6-methylphenyl)piperidin-4-yl]-3-(5-methyl-2-pyridinyl)urea;molecular hydrogen is sourced from PubChem (CID 153340133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).