1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methylurea

C24H29F2N5O2 — CID 10226311

IUPAC1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methylurea
SMILESCN(C(=O)Nc1cnc(-c2cc(F)cc(F)c2)cn1)C1CCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C24H29F2N5O2/c1-30(20-7-9-31(10-8-20)23(32)16-5-3-2-4-6-16)24(33)29-22-15-27-21(14-28-22)17-11-18(25)13-19(26)12-17/h11-16,20H,2-10H2,1H3,(H,28,29,33)
InChIKeyDCJPFNBYEOAJNU-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.46
Rot. Bonds4

About 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methylurea

1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methylurea (PubChem CID 10226311) has the molecular formula C24H29F2N5O2 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methylurea.

Molecular Properties

Compound Name1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methylurea
PubChem CID10226311
Molecular FormulaC24H29F2N5O2
Molecular Weight457.53 g/mol
Exact Mass457.23
IUPAC Name1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methylurea
SMILESCN(C(=O)Nc1cnc(-c2cc(F)cc(F)c2)cn1)C1CCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C24H29F2N5O2/c1-30(20-7-9-31(10-8-20)23(32)16-5-3-2-4-6-16)24(33)29-22-15-27-21(14-28-22)17-11-18(25)13-19(26)12-17/h11-16,20H,2-10H2,1H3,(H,28,29,33)
InChIKeyDCJPFNBYEOAJNU-UHFFFAOYSA-N
XLogP4.46
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methylurea?
The IUPAC name of 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methylurea (CID 10226311) is 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methylurea.
What is the SMILES notation for 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methylurea?
The canonical SMILES for 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methylurea is CN(C(=O)Nc1cnc(-c2cc(F)cc(F)c2)cn1)C1CCN(C(=O)C2CCCCC2)CC1.
What is the InChIKey of 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methylurea?
The InChIKey is DCJPFNBYEOAJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N5O2/c1-30(20-7-9-31(10-8-20)23(32)16-5-3-2-4-6-16)24(33)29-22-15-27-21(14-28-22)17-11-18(25)13-19(26)12-17/h11-16,20H,2-10H2,1H3,(H,28,29,33).
What are the key properties of 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methylurea?
1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methylurea has a molecular weight of 457.53 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methylurea is sourced from PubChem (CID 10226311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).