3-[1-[[3-(3,4-difluorophenyl)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea

C21H25F2N3O — CID 134796413

IUPAC3-[1-[[3-(3,4-difluorophenyl)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCN(Cc2cccc(-c3ccc(F)c(F)c3)c2)CC1
InChIInChI=1S/C21H25F2N3O/c1-25(2)21(27)24-18-8-10-26(11-9-18)14-15-4-3-5-16(12-15)17-6-7-19(22)20(23)13-17/h3-7,12-13,18H,8-11,14H2,1-2H3,(H,24,27)
InChIKeyLSZFISTUMYNBTE-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.87
Rot. Bonds4

About 3-[1-[[3-(3,4-difluorophenyl)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea

3-[1-[[3-(3,4-difluorophenyl)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea (PubChem CID 134796413) has the molecular formula C21H25F2N3O and a molecular weight of 373.45 g/mol. Its IUPAC name is 3-[1-[[3-(3,4-difluorophenyl)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[1-[[3-(3,4-difluorophenyl)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea
PubChem CID134796413
Molecular FormulaC21H25F2N3O
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name3-[1-[[3-(3,4-difluorophenyl)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCN(Cc2cccc(-c3ccc(F)c(F)c3)c2)CC1
InChIInChI=1S/C21H25F2N3O/c1-25(2)21(27)24-18-8-10-26(11-9-18)14-15-4-3-5-16(12-15)17-6-7-19(22)20(23)13-17/h3-7,12-13,18H,8-11,14H2,1-2H3,(H,24,27)
InChIKeyLSZFISTUMYNBTE-UHFFFAOYSA-N
XLogP3.87
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-[[3-(2-methoxyphenyl)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea
CID 134796961
2-fluoro-N-[1-[[3-(3-methylphenyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 134800198
1-[1-[[3-(3-methylphenyl)phenyl]methyl]piperidin-4-yl]-3-propan-2-ylurea
CID 134801782
2-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 134801209
1-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 119857361
2-[[[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110039981
3-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]benzamide;dihydrochloride
CID 119857402
2,2-difluoro-N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanamide
CID 158389197
2-[[[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110039985
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(1-hydroxypropan-2-yl)urea
CID 110901505
2-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]benzamide
CID 119946714
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methylsulfanylphenyl)urea
CID 87009051

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-(3,4-difluorophenyl)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea?
The IUPAC name of 3-[1-[[3-(3,4-difluorophenyl)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea (CID 134796413) is 3-[1-[[3-(3,4-difluorophenyl)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[1-[[3-(3,4-difluorophenyl)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[1-[[3-(3,4-difluorophenyl)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea is CN(C)C(=O)NC1CCN(Cc2cccc(-c3ccc(F)c(F)c3)c2)CC1.
What is the InChIKey of 3-[1-[[3-(3,4-difluorophenyl)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea?
The InChIKey is LSZFISTUMYNBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O/c1-25(2)21(27)24-18-8-10-26(11-9-18)14-15-4-3-5-16(12-15)17-6-7-19(22)20(23)13-17/h3-7,12-13,18H,8-11,14H2,1-2H3,(H,24,27).
What are the key properties of 3-[1-[[3-(3,4-difluorophenyl)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea?
3-[1-[[3-(3,4-difluorophenyl)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea has a molecular weight of 373.45 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-(3,4-difluorophenyl)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea is sourced from PubChem (CID 134796413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).