1-(1-butanoylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea

C23H33F2N3O2 — CID 10112931

IUPAC1-(1-butanoylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea
SMILESCCCC(=O)N1CCC(N(C)C(=O)NC2CCC(c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C23H33F2N3O2/c1-3-4-22(29)28-11-9-21(10-12-28)27(2)23(30)26-20-7-5-16(6-8-20)17-13-18(24)15-19(25)14-17/h13-16,20-21H,3-12H2,1-2H3,(H,26,30)
InChIKeyYLCHGJNOKWJAIH-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.42
Rot. Bonds5

About 1-(1-butanoylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea

1-(1-butanoylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea (PubChem CID 10112931) has the molecular formula C23H33F2N3O2 and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-(1-butanoylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea.

Molecular Properties

Compound Name1-(1-butanoylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea
PubChem CID10112931
Molecular FormulaC23H33F2N3O2
Molecular Weight421.53 g/mol
Exact Mass421.25
IUPAC Name1-(1-butanoylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea
SMILESCCCC(=O)N1CCC(N(C)C(=O)NC2CCC(c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C23H33F2N3O2/c1-3-4-22(29)28-11-9-21(10-12-28)27(2)23(30)26-20-7-5-16(6-8-20)17-13-18(24)15-19(25)14-17/h13-16,20-21H,3-12H2,1-2H3,(H,26,30)
InChIKeyYLCHGJNOKWJAIH-UHFFFAOYSA-N
XLogP4.42
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-butanoylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea?
The IUPAC name of 1-(1-butanoylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea (CID 10112931) is 1-(1-butanoylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea.
What is the SMILES notation for 1-(1-butanoylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea?
The canonical SMILES for 1-(1-butanoylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea is CCCC(=O)N1CCC(N(C)C(=O)NC2CCC(c3cc(F)cc(F)c3)CC2)CC1.
What is the InChIKey of 1-(1-butanoylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea?
The InChIKey is YLCHGJNOKWJAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F2N3O2/c1-3-4-22(29)28-11-9-21(10-12-28)27(2)23(30)26-20-7-5-16(6-8-20)17-13-18(24)15-19(25)14-17/h13-16,20-21H,3-12H2,1-2H3,(H,26,30).
What are the key properties of 1-(1-butanoylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea?
1-(1-butanoylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea has a molecular weight of 421.53 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butanoylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea is sourced from PubChem (CID 10112931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).