1-(4-tert-butyl-3-fluorophenyl)-3-[5-oxo-4-(piperidin-1-ylmethyl)-2H-furan-3-yl]urea

C21H28FN3O3 — CID 139933608

IUPAC1-(4-tert-butyl-3-fluorophenyl)-3-[5-oxo-4-(piperidin-1-ylmethyl)-2H-furan-3-yl]urea
SMILESCC(C)(C)c1ccc(NC(=O)NC2=C(CN3CCCCC3)C(=O)OC2)cc1F
InChIInChI=1S/C21H28FN3O3/c1-21(2,3)16-8-7-14(11-17(16)22)23-20(27)24-18-13-28-19(26)15(18)12-25-9-5-4-6-10-25/h7-8,11H,4-6,9-10,12-13H2,1-3H3,(H2,23,24,27)
InChIKeyHTGUZTIDPZDTHP-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.54
Rot. Bonds4

About 1-(4-tert-butyl-3-fluorophenyl)-3-[5-oxo-4-(piperidin-1-ylmethyl)-2H-furan-3-yl]urea

1-(4-tert-butyl-3-fluorophenyl)-3-[5-oxo-4-(piperidin-1-ylmethyl)-2H-furan-3-yl]urea (PubChem CID 139933608) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is 1-(4-tert-butyl-3-fluorophenyl)-3-[5-oxo-4-(piperidin-1-ylmethyl)-2H-furan-3-yl]urea.

Molecular Properties

Compound Name1-(4-tert-butyl-3-fluorophenyl)-3-[5-oxo-4-(piperidin-1-ylmethyl)-2H-furan-3-yl]urea
PubChem CID139933608
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Name1-(4-tert-butyl-3-fluorophenyl)-3-[5-oxo-4-(piperidin-1-ylmethyl)-2H-furan-3-yl]urea
SMILESCC(C)(C)c1ccc(NC(=O)NC2=C(CN3CCCCC3)C(=O)OC2)cc1F
InChIInChI=1S/C21H28FN3O3/c1-21(2,3)16-8-7-14(11-17(16)22)23-20(27)24-18-13-28-19(26)15(18)12-25-9-5-4-6-10-25/h7-8,11H,4-6,9-10,12-13H2,1-3H3,(H2,23,24,27)
InChIKeyHTGUZTIDPZDTHP-UHFFFAOYSA-N
XLogP3.54
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)-5-oxo-2H-furan-3-yl]urea
CID 139933583
1-[4-(morpholin-4-ylmethyl)-5-oxo-2H-furan-3-yl]-3-propan-2-ylurea
CID 139933634
1-(3-fluoro-4-piperidin-1-ylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]urea
CID 11718559
1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea
CID 17464843
2-(azocan-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
CID 9460285
N-[2-fluoro-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoylamino]phenyl]acetamide
CID 74249456
N-(4-tert-butyl-3-fluorophenyl)-2-[4-(methoxymethyl)phenyl]acetamide
CID 175900031
3-(azepan-1-yl)-N-(3,4-difluorophenyl)propanamide;hydrochloride
CID 90483211
1-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-3-(4-phenoxyphenyl)urea
CID 12972944
2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)anilino]-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide
CID 147725844
1-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ylethyl)urea
CID 6470232
1-(2-chlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]urea
CID 6464249

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-3-fluorophenyl)-3-[5-oxo-4-(piperidin-1-ylmethyl)-2H-furan-3-yl]urea?
The IUPAC name of 1-(4-tert-butyl-3-fluorophenyl)-3-[5-oxo-4-(piperidin-1-ylmethyl)-2H-furan-3-yl]urea (CID 139933608) is 1-(4-tert-butyl-3-fluorophenyl)-3-[5-oxo-4-(piperidin-1-ylmethyl)-2H-furan-3-yl]urea.
What is the SMILES notation for 1-(4-tert-butyl-3-fluorophenyl)-3-[5-oxo-4-(piperidin-1-ylmethyl)-2H-furan-3-yl]urea?
The canonical SMILES for 1-(4-tert-butyl-3-fluorophenyl)-3-[5-oxo-4-(piperidin-1-ylmethyl)-2H-furan-3-yl]urea is CC(C)(C)c1ccc(NC(=O)NC2=C(CN3CCCCC3)C(=O)OC2)cc1F.
What is the InChIKey of 1-(4-tert-butyl-3-fluorophenyl)-3-[5-oxo-4-(piperidin-1-ylmethyl)-2H-furan-3-yl]urea?
The InChIKey is HTGUZTIDPZDTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-21(2,3)16-8-7-14(11-17(16)22)23-20(27)24-18-13-28-19(26)15(18)12-25-9-5-4-6-10-25/h7-8,11H,4-6,9-10,12-13H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-(4-tert-butyl-3-fluorophenyl)-3-[5-oxo-4-(piperidin-1-ylmethyl)-2H-furan-3-yl]urea?
1-(4-tert-butyl-3-fluorophenyl)-3-[5-oxo-4-(piperidin-1-ylmethyl)-2H-furan-3-yl]urea has a molecular weight of 389.47 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-3-fluorophenyl)-3-[5-oxo-4-(piperidin-1-ylmethyl)-2H-furan-3-yl]urea is sourced from PubChem (CID 139933608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).