3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea

C22H31F2N3O2 — CID 10272799

IUPAC3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea
SMILESCCC(=O)N1CCC(N(C)C(=O)NC2CCC(c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C22H31F2N3O2/c1-3-21(28)27-10-8-20(9-11-27)26(2)22(29)25-19-6-4-15(5-7-19)16-12-17(23)14-18(24)13-16/h12-15,19-20H,3-11H2,1-2H3,(H,25,29)
InChIKeyPCVVDSNZIIIFBE-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.03
Rot. Bonds4

About 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea

3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea (PubChem CID 10272799) has the molecular formula C22H31F2N3O2 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea
PubChem CID10272799
Molecular FormulaC22H31F2N3O2
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Name3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea
SMILESCCC(=O)N1CCC(N(C)C(=O)NC2CCC(c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C22H31F2N3O2/c1-3-21(28)27-10-8-20(9-11-27)26(2)22(29)25-19-6-4-15(5-7-19)16-12-17(23)14-18(24)13-16/h12-15,19-20H,3-11H2,1-2H3,(H,25,29)
InChIKeyPCVVDSNZIIIFBE-UHFFFAOYSA-N
XLogP4.03
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea?
The IUPAC name of 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea (CID 10272799) is 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea?
The canonical SMILES for 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea is CCC(=O)N1CCC(N(C)C(=O)NC2CCC(c3cc(F)cc(F)c3)CC2)CC1.
What is the InChIKey of 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea?
The InChIKey is PCVVDSNZIIIFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N3O2/c1-3-21(28)27-10-8-20(9-11-27)26(2)22(29)25-19-6-4-15(5-7-19)16-12-17(23)14-18(24)13-16/h12-15,19-20H,3-11H2,1-2H3,(H,25,29).
What are the key properties of 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea?
3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea has a molecular weight of 407.51 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea is sourced from PubChem (CID 10272799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).