3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(5-fluoro-2-pyridinyl)methyl]-1-piperidin-4-ylurea

C23H29FN4O2 — CID 169490287

IUPAC3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(5-fluoro-2-pyridinyl)methyl]-1-piperidin-4-ylurea
SMILESCC1(C)Cc2cc(CNC(=O)N(Cc3ccc(F)cn3)C3CCNCC3)ccc2O1
InChIInChI=1S/C23H29FN4O2/c1-23(2)12-17-11-16(3-6-21(17)30-23)13-27-22(29)28(20-7-9-25-10-8-20)15-19-5-4-18(24)14-26-19/h3-6,11,14,20,25H,7-10,12-13,15H2,1-2H3,(H,27,29)
InChIKeyFVXNJWUPPBKAKO-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.40
Rot. Bonds5

About 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(5-fluoro-2-pyridinyl)methyl]-1-piperidin-4-ylurea

3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(5-fluoro-2-pyridinyl)methyl]-1-piperidin-4-ylurea (PubChem CID 169490287) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(5-fluoro-2-pyridinyl)methyl]-1-piperidin-4-ylurea.

Molecular Properties

Compound Name3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(5-fluoro-2-pyridinyl)methyl]-1-piperidin-4-ylurea
PubChem CID169490287
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(5-fluoro-2-pyridinyl)methyl]-1-piperidin-4-ylurea
SMILESCC1(C)Cc2cc(CNC(=O)N(Cc3ccc(F)cn3)C3CCNCC3)ccc2O1
InChIInChI=1S/C23H29FN4O2/c1-23(2)12-17-11-16(3-6-21(17)30-23)13-27-22(29)28(20-7-9-25-10-8-20)15-19-5-4-18(24)14-26-19/h3-6,11,14,20,25H,7-10,12-13,15H2,1-2H3,(H,27,29)
InChIKeyFVXNJWUPPBKAKO-UHFFFAOYSA-N
XLogP3.40
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Rho-Kinase-IN-2
CID 155749520
4-(3-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 155749636
1-[(5-Fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 168286940
1-[5-[4-[(E)-methoxyiminomethyl]-2,6-dimethylphenoxy]pentyl]-3-pyridin-4-ylimidazolidin-2-one
CID 11509790
1-(6-(2-Methoxyphenyl)pyridin-3-yl)-3-(4-(piperidin-1-yl)butyl)urea
CID 44611611
(2R)-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide
CID 155438918
(2R)-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide
CID 155438923
(2R)-4-(2-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
CID 155439052
(2R)-N-[(1R)-1-(2-fluoro-3-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide
CID 155749547
3-[[4-(3-Fluoropropoxy)phenyl]methyl]-1-[(5-fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 164143991
(2R)-N-[(1R)-1-(2-fluoro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide
CID 166049448
3-[[4-(4,4-Difluorobutoxy)phenyl]methyl]-1-[(5-fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 168275375

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(5-fluoro-2-pyridinyl)methyl]-1-piperidin-4-ylurea?
The IUPAC name of 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(5-fluoro-2-pyridinyl)methyl]-1-piperidin-4-ylurea (CID 169490287) is 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(5-fluoro-2-pyridinyl)methyl]-1-piperidin-4-ylurea.
What is the SMILES notation for 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(5-fluoro-2-pyridinyl)methyl]-1-piperidin-4-ylurea?
The canonical SMILES for 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(5-fluoro-2-pyridinyl)methyl]-1-piperidin-4-ylurea is CC1(C)Cc2cc(CNC(=O)N(Cc3ccc(F)cn3)C3CCNCC3)ccc2O1.
What is the InChIKey of 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(5-fluoro-2-pyridinyl)methyl]-1-piperidin-4-ylurea?
The InChIKey is FVXNJWUPPBKAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-23(2)12-17-11-16(3-6-21(17)30-23)13-27-22(29)28(20-7-9-25-10-8-20)15-19-5-4-18(24)14-26-19/h3-6,11,14,20,25H,7-10,12-13,15H2,1-2H3,(H,27,29).
What are the key properties of 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(5-fluoro-2-pyridinyl)methyl]-1-piperidin-4-ylurea?
3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(5-fluoro-2-pyridinyl)methyl]-1-piperidin-4-ylurea has a molecular weight of 412.51 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(5-fluoro-2-pyridinyl)methyl]-1-piperidin-4-ylurea is sourced from PubChem (CID 169490287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).