1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[1-(3,4-difluorophenyl)ethyl]urea

C16H21F4N3O — CID 48955301

IUPAC1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[1-(3,4-difluorophenyl)ethyl]urea
SMILESCC(NC(=O)NC1CCN(CC(F)F)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H21F4N3O/c1-10(11-2-3-13(17)14(18)8-11)21-16(24)22-12-4-6-23(7-5-12)9-15(19)20/h2-3,8,10,12,15H,4-7,9H2,1H3,(H2,21,22,24)
InChIKeyBRBVRKKWGAFTEO-UHFFFAOYSA-N
MW347.36 g/mol
LogP3.05
Rot. Bonds5

About 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[1-(3,4-difluorophenyl)ethyl]urea

1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[1-(3,4-difluorophenyl)ethyl]urea (PubChem CID 48955301) has the molecular formula C16H21F4N3O and a molecular weight of 347.36 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[1-(3,4-difluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[1-(3,4-difluorophenyl)ethyl]urea
PubChem CID48955301
Molecular FormulaC16H21F4N3O
Molecular Weight347.36 g/mol
Exact Mass347.16
IUPAC Name1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[1-(3,4-difluorophenyl)ethyl]urea
SMILESCC(NC(=O)NC1CCN(CC(F)F)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H21F4N3O/c1-10(11-2-3-13(17)14(18)8-11)21-16(24)22-12-4-6-23(7-5-12)9-15(19)20/h2-3,8,10,12,15H,4-7,9H2,1H3,(H2,21,22,24)
InChIKeyBRBVRKKWGAFTEO-UHFFFAOYSA-N
XLogP3.05
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[1-(3,4-difluorophenyl)ethylcarbamoylamino]piperidin-1-yl]-N,N-dimethylacetamide
CID 136524638
ethyl 4-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoylamino]piperidine-1-carboxylate
CID 51728637
N-[1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]piperidin-4-yl]acetamide
CID 49438404
1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(1-cyclopentylpiperidin-4-yl)urea
CID 126774275
1-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 71924034
N-(1-benzylpiperidin-4-yl)-2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 8639280
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(1-hydroxypropan-2-yl)urea
CID 110901505
3-(cyclohexylcarbamoylamino)-N-[1-(3,4-difluorophenyl)ethyl]propanamide
CID 18146670
1-[1-(3,4-difluorophenyl)ethyl]-3-[2-(4-methoxypiperidin-1-yl)ethyl]urea
CID 71923833
1-cyclopentyl-3-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 38163692
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methyl-1-phenylpropyl)urea
CID 60543923
1-(2-adamantyl)-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 112817898

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[1-(3,4-difluorophenyl)ethyl]urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[1-(3,4-difluorophenyl)ethyl]urea (CID 48955301) is 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[1-(3,4-difluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[1-(3,4-difluorophenyl)ethyl]urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[1-(3,4-difluorophenyl)ethyl]urea is CC(NC(=O)NC1CCN(CC(F)F)CC1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[1-(3,4-difluorophenyl)ethyl]urea?
The InChIKey is BRBVRKKWGAFTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F4N3O/c1-10(11-2-3-13(17)14(18)8-11)21-16(24)22-12-4-6-23(7-5-12)9-15(19)20/h2-3,8,10,12,15H,4-7,9H2,1H3,(H2,21,22,24).
What are the key properties of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[1-(3,4-difluorophenyl)ethyl]urea?
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[1-(3,4-difluorophenyl)ethyl]urea has a molecular weight of 347.36 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[1-(3,4-difluorophenyl)ethyl]urea is sourced from PubChem (CID 48955301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).