1-[(3,5-difluoro-2-pyridinyl)methyl]-3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-methylpiperidin-4-yl)urea

C24H30F2N4O2 — CID 169490296

IUPAC1-[(3,5-difluoro-2-pyridinyl)methyl]-3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(N(Cc2ncc(F)cc2F)C(=O)NCc2ccc3c(c2)CC(C)(C)O3)CC1
InChIInChI=1S/C24H30F2N4O2/c1-24(2)12-17-10-16(4-5-22(17)32-24)13-28-23(31)30(19-6-8-29(3)9-7-19)15-21-20(26)11-18(25)14-27-21/h4-5,10-11,14,19H,6-9,12-13,15H2,1-3H3,(H,28,31)
InChIKeyNGOJDYOEOHSCOE-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.88
Rot. Bonds5

About 1-[(3,5-difluoro-2-pyridinyl)methyl]-3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-methylpiperidin-4-yl)urea

1-[(3,5-difluoro-2-pyridinyl)methyl]-3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-methylpiperidin-4-yl)urea (PubChem CID 169490296) has the molecular formula C24H30F2N4O2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-[(3,5-difluoro-2-pyridinyl)methyl]-3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[(3,5-difluoro-2-pyridinyl)methyl]-3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-methylpiperidin-4-yl)urea
PubChem CID169490296
Molecular FormulaC24H30F2N4O2
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Name1-[(3,5-difluoro-2-pyridinyl)methyl]-3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(N(Cc2ncc(F)cc2F)C(=O)NCc2ccc3c(c2)CC(C)(C)O3)CC1
InChIInChI=1S/C24H30F2N4O2/c1-24(2)12-17-10-16(4-5-22(17)32-24)13-28-23(31)30(19-6-8-29(3)9-7-19)15-21-20(26)11-18(25)14-27-21/h4-5,10-11,14,19H,6-9,12-13,15H2,1-3H3,(H,28,31)
InChIKeyNGOJDYOEOHSCOE-UHFFFAOYSA-N
XLogP3.88
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluoro-2-pyridinyl)methyl]-3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-[(3,5-difluoro-2-pyridinyl)methyl]-3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-methylpiperidin-4-yl)urea (CID 169490296) is 1-[(3,5-difluoro-2-pyridinyl)methyl]-3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[(3,5-difluoro-2-pyridinyl)methyl]-3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-[(3,5-difluoro-2-pyridinyl)methyl]-3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-methylpiperidin-4-yl)urea is CN1CCC(N(Cc2ncc(F)cc2F)C(=O)NCc2ccc3c(c2)CC(C)(C)O3)CC1.
What is the InChIKey of 1-[(3,5-difluoro-2-pyridinyl)methyl]-3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is NGOJDYOEOHSCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O2/c1-24(2)12-17-10-16(4-5-22(17)32-24)13-28-23(31)30(19-6-8-29(3)9-7-19)15-21-20(26)11-18(25)14-27-21/h4-5,10-11,14,19H,6-9,12-13,15H2,1-3H3,(H,28,31).
What are the key properties of 1-[(3,5-difluoro-2-pyridinyl)methyl]-3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-methylpiperidin-4-yl)urea?
1-[(3,5-difluoro-2-pyridinyl)methyl]-3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 444.53 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluoro-2-pyridinyl)methyl]-3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 169490296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).