1-[(3-fluoro-5-methylphenyl)methyl]-3-(3-methylphenyl)-1-(1-propylpiperidin-4-yl)urea

C24H32FN3O — CID 159712836

IUPAC1-[(3-fluoro-5-methylphenyl)methyl]-3-(3-methylphenyl)-1-(1-propylpiperidin-4-yl)urea
SMILESCCCN1CCC(N(Cc2cc(C)cc(F)c2)C(=O)Nc2cccc(C)c2)CC1
InChIInChI=1S/C24H32FN3O/c1-4-10-27-11-8-23(9-12-27)28(17-20-13-19(3)14-21(25)16-20)24(29)26-22-7-5-6-18(2)15-22/h5-7,13-16,23H,4,8-12,17H2,1-3H3,(H,26,29)
InChIKeySTCOYTYZRKWNFF-UHFFFAOYSA-N
MW397.54 g/mol
LogP5.35
Rot. Bonds6

About 1-[(3-fluoro-5-methylphenyl)methyl]-3-(3-methylphenyl)-1-(1-propylpiperidin-4-yl)urea

1-[(3-fluoro-5-methylphenyl)methyl]-3-(3-methylphenyl)-1-(1-propylpiperidin-4-yl)urea (PubChem CID 159712836) has the molecular formula C24H32FN3O and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-[(3-fluoro-5-methylphenyl)methyl]-3-(3-methylphenyl)-1-(1-propylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[(3-fluoro-5-methylphenyl)methyl]-3-(3-methylphenyl)-1-(1-propylpiperidin-4-yl)urea
PubChem CID159712836
Molecular FormulaC24H32FN3O
Molecular Weight397.54 g/mol
Exact Mass397.25
IUPAC Name1-[(3-fluoro-5-methylphenyl)methyl]-3-(3-methylphenyl)-1-(1-propylpiperidin-4-yl)urea
SMILESCCCN1CCC(N(Cc2cc(C)cc(F)c2)C(=O)Nc2cccc(C)c2)CC1
InChIInChI=1S/C24H32FN3O/c1-4-10-27-11-8-23(9-12-27)28(17-20-13-19(3)14-21(25)16-20)24(29)26-22-7-5-6-18(2)15-22/h5-7,13-16,23H,4,8-12,17H2,1-3H3,(H,26,29)
InChIKeySTCOYTYZRKWNFF-UHFFFAOYSA-N
XLogP5.35
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.54
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-ethylphenyl)urea
CID 126711576
1-propyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126696237
N-(3-methylphenyl)-2-[(1-propylpiperidin-4-yl)amino]acetamide
CID 60695688
3-(2,3-dimethylphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea
CID 20908251
1-benzyl-1-[1-(3,3-difluorobutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 157194086
1-benzyl-1-[1-(3-methylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 126696222
1-cyclopropyl-3-(3,4-dimethoxyphenyl)-1-[(3-methylphenyl)methyl]urea
CID 87009003
1-cyclopropyl-1-[(3-fluorophenyl)methyl]-3-(3-pyrrol-1-ylphenyl)urea
CID 56584064
1-benzyl-3-(3,5-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711695
1-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42703390
1-cyclopentyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)urea
CID 54999134
3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]urea
CID 24732177

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-5-methylphenyl)methyl]-3-(3-methylphenyl)-1-(1-propylpiperidin-4-yl)urea?
The IUPAC name of 1-[(3-fluoro-5-methylphenyl)methyl]-3-(3-methylphenyl)-1-(1-propylpiperidin-4-yl)urea (CID 159712836) is 1-[(3-fluoro-5-methylphenyl)methyl]-3-(3-methylphenyl)-1-(1-propylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[(3-fluoro-5-methylphenyl)methyl]-3-(3-methylphenyl)-1-(1-propylpiperidin-4-yl)urea?
The canonical SMILES for 1-[(3-fluoro-5-methylphenyl)methyl]-3-(3-methylphenyl)-1-(1-propylpiperidin-4-yl)urea is CCCN1CCC(N(Cc2cc(C)cc(F)c2)C(=O)Nc2cccc(C)c2)CC1.
What is the InChIKey of 1-[(3-fluoro-5-methylphenyl)methyl]-3-(3-methylphenyl)-1-(1-propylpiperidin-4-yl)urea?
The InChIKey is STCOYTYZRKWNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O/c1-4-10-27-11-8-23(9-12-27)28(17-20-13-19(3)14-21(25)16-20)24(29)26-22-7-5-6-18(2)15-22/h5-7,13-16,23H,4,8-12,17H2,1-3H3,(H,26,29).
What are the key properties of 1-[(3-fluoro-5-methylphenyl)methyl]-3-(3-methylphenyl)-1-(1-propylpiperidin-4-yl)urea?
1-[(3-fluoro-5-methylphenyl)methyl]-3-(3-methylphenyl)-1-(1-propylpiperidin-4-yl)urea has a molecular weight of 397.54 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-5-methylphenyl)methyl]-3-(3-methylphenyl)-1-(1-propylpiperidin-4-yl)urea is sourced from PubChem (CID 159712836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).