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

C21H29F2N3O2 — CID 10293988

IUPAC1-(1-acetylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea
SMILESCC(=O)N1CCC(N(C)C(=O)NC2CCC(c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C21H29F2N3O2/c1-14(27)26-9-7-20(8-10-26)25(2)21(28)24-19-5-3-15(4-6-19)16-11-17(22)13-18(23)12-16/h11-13,15,19-20H,3-10H2,1-2H3,(H,24,28)
InChIKeyWZHXVKWOVBWNIB-UHFFFAOYSA-N
MW393.48 g/mol
LogP3.64
Rot. Bonds3

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

1-(1-acetylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea (PubChem CID 10293988) has the molecular formula C21H29F2N3O2 and a molecular weight of 393.48 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea
PubChem CID10293988
Molecular FormulaC21H29F2N3O2
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name1-(1-acetylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea
SMILESCC(=O)N1CCC(N(C)C(=O)NC2CCC(c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C21H29F2N3O2/c1-14(27)26-9-7-20(8-10-26)25(2)21(28)24-19-5-3-15(4-6-19)16-11-17(22)13-18(23)12-16/h11-13,15,19-20H,3-10H2,1-2H3,(H,24,28)
InChIKeyWZHXVKWOVBWNIB-UHFFFAOYSA-N
XLogP3.64
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea (CID 10293988) is 1-(1-acetylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea is CC(=O)N1CCC(N(C)C(=O)NC2CCC(c3cc(F)cc(F)c3)CC2)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea?
The InChIKey is WZHXVKWOVBWNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N3O2/c1-14(27)26-9-7-20(8-10-26)25(2)21(28)24-19-5-3-15(4-6-19)16-11-17(22)13-18(23)12-16/h11-13,15,19-20H,3-10H2,1-2H3,(H,24,28).
What are the key properties of 1-(1-acetylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea?
1-(1-acetylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea has a molecular weight of 393.48 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea is sourced from PubChem (CID 10293988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).