1-[3-(1,1-difluoroethyl)phenyl]-3-(1-methylpiperidin-4-yl)urea

C15H21F2N3O — CID 99823447

IUPAC1-[3-(1,1-difluoroethyl)phenyl]-3-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(NC(=O)Nc2cccc(C(C)(F)F)c2)CC1
InChIInChI=1S/C15H21F2N3O/c1-15(16,17)11-4-3-5-13(10-11)19-14(21)18-12-6-8-20(2)9-7-12/h3-5,10,12H,6-9H2,1-2H3,(H2,18,19,21)
InChIKeyDRJXFORFTJJMLC-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.01
Rot. Bonds3

About 1-[3-(1,1-difluoroethyl)phenyl]-3-(1-methylpiperidin-4-yl)urea

1-[3-(1,1-difluoroethyl)phenyl]-3-(1-methylpiperidin-4-yl)urea (PubChem CID 99823447) has the molecular formula C15H21F2N3O and a molecular weight of 297.35 g/mol. Its IUPAC name is 1-[3-(1,1-difluoroethyl)phenyl]-3-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[3-(1,1-difluoroethyl)phenyl]-3-(1-methylpiperidin-4-yl)urea
PubChem CID99823447
Molecular FormulaC15H21F2N3O
Molecular Weight297.35 g/mol
Exact Mass297.17
IUPAC Name1-[3-(1,1-difluoroethyl)phenyl]-3-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(NC(=O)Nc2cccc(C(C)(F)F)c2)CC1
InChIInChI=1S/C15H21F2N3O/c1-15(16,17)11-4-3-5-13(10-11)19-14(21)18-12-6-8-20(2)9-7-12/h3-5,10,12H,6-9H2,1-2H3,(H2,18,19,21)
InChIKeyDRJXFORFTJJMLC-UHFFFAOYSA-N
XLogP3.01
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea
CID 59684912
1-(3-tert-butylphenyl)-3-cyclopentylurea
CID 58646048
1-(1-methylpiperidin-4-yl)-3-naphthalen-2-ylurea
CID 78832160
1-(3,4-dimethylphenyl)-3-(1-methylpiperidin-4-yl)urea
CID 17279067
1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
CID 141202562
1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3848011
1-(3-bromo-4-methylphenyl)-3-(1-methylpiperidin-4-yl)urea
CID 110866440
2-amino-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]-2-phenylpropanamide;dihydrochloride
CID 120597102
2-amino-2-methyl-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]propanamide;dihydrochloride
CID 119890834
1-(4-iodophenyl)-3-(1-methylpiperidin-4-yl)urea
CID 47133004
1-[(1S,3S)-3-[4-(1,1-difluoroethyl)phenoxy]cyclopentyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 156724550
1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-methylpiperidin-4-yl)thiourea
CID 100754936

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-difluoroethyl)phenyl]-3-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-[3-(1,1-difluoroethyl)phenyl]-3-(1-methylpiperidin-4-yl)urea (CID 99823447) is 1-[3-(1,1-difluoroethyl)phenyl]-3-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[3-(1,1-difluoroethyl)phenyl]-3-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-[3-(1,1-difluoroethyl)phenyl]-3-(1-methylpiperidin-4-yl)urea is CN1CCC(NC(=O)Nc2cccc(C(C)(F)F)c2)CC1.
What is the InChIKey of 1-[3-(1,1-difluoroethyl)phenyl]-3-(1-methylpiperidin-4-yl)urea?
The InChIKey is DRJXFORFTJJMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O/c1-15(16,17)11-4-3-5-13(10-11)19-14(21)18-12-6-8-20(2)9-7-12/h3-5,10,12H,6-9H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-[3-(1,1-difluoroethyl)phenyl]-3-(1-methylpiperidin-4-yl)urea?
1-[3-(1,1-difluoroethyl)phenyl]-3-(1-methylpiperidin-4-yl)urea has a molecular weight of 297.35 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-difluoroethyl)phenyl]-3-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 99823447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).