1-(4-chlorophenyl)-3-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3,3-difluoropropyl)piperidin-3-yl]urea

C22H24ClF4N3O2 — CID 171347467

IUPAC1-(4-chlorophenyl)-3-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3,3-difluoropropyl)piperidin-3-yl]urea
SMILESCOc1cc(F)c([C@H]2CCN(CCC(F)F)C[C@@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C22H24ClF4N3O2/c1-32-15-10-17(24)21(18(25)11-15)16-6-8-30(9-7-20(26)27)12-19(16)29-22(31)28-14-4-2-13(23)3-5-14/h2-5,10-11,16,19-20H,6-9,12H2,1H3,(H2,28,29,31)/t16-,19-/m0/s1
InChIKeyVCXNANLLKWGXHE-LPHOPBHVSA-N
MW473.90 g/mol
LogP5.26
Rot. Bonds7

About 1-(4-chlorophenyl)-3-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3,3-difluoropropyl)piperidin-3-yl]urea

1-(4-chlorophenyl)-3-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3,3-difluoropropyl)piperidin-3-yl]urea (PubChem CID 171347467) has the molecular formula C22H24ClF4N3O2 and a molecular weight of 473.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3,3-difluoropropyl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3,3-difluoropropyl)piperidin-3-yl]urea
PubChem CID171347467
Molecular FormulaC22H24ClF4N3O2
Molecular Weight473.90 g/mol
Exact Mass473.15
IUPAC Name1-(4-chlorophenyl)-3-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3,3-difluoropropyl)piperidin-3-yl]urea
SMILESCOc1cc(F)c([C@H]2CCN(CCC(F)F)C[C@@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C22H24ClF4N3O2/c1-32-15-10-17(24)21(18(25)11-15)16-6-8-30(9-7-20(26)27)12-19(16)29-22(31)28-14-4-2-13(23)3-5-14/h2-5,10-11,16,19-20H,6-9,12H2,1H3,(H2,28,29,31)/t16-,19-/m0/s1
InChIKeyVCXNANLLKWGXHE-LPHOPBHVSA-N
XLogP5.26
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.90
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3,3-difluoropropyl)piperidin-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3,3-difluoropropyl)piperidin-3-yl]urea (CID 171347467) is 1-(4-chlorophenyl)-3-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3,3-difluoropropyl)piperidin-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3,3-difluoropropyl)piperidin-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3,3-difluoropropyl)piperidin-3-yl]urea is COc1cc(F)c([C@H]2CCN(CCC(F)F)C[C@@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3,3-difluoropropyl)piperidin-3-yl]urea?
The InChIKey is VCXNANLLKWGXHE-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H24ClF4N3O2/c1-32-15-10-17(24)21(18(25)11-15)16-6-8-30(9-7-20(26)27)12-19(16)29-22(31)28-14-4-2-13(23)3-5-14/h2-5,10-11,16,19-20H,6-9,12H2,1H3,(H2,28,29,31)/t16-,19-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3,3-difluoropropyl)piperidin-3-yl]urea?
1-(4-chlorophenyl)-3-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3,3-difluoropropyl)piperidin-3-yl]urea has a molecular weight of 473.90 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3,3-difluoropropyl)piperidin-3-yl]urea is sourced from PubChem (CID 171347467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).