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

C16H23F2N3O — CID 59684912

IUPAC1-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(NC(=O)NCc2cccc(C(C)(F)F)c2)CC1
InChIInChI=1S/C16H23F2N3O/c1-16(17,18)13-5-3-4-12(10-13)11-19-15(22)20-14-6-8-21(2)9-7-14/h3-5,10,14H,6-9,11H2,1-2H3,(H2,19,20,22)
InChIKeyIRTLQGVCGDKYEW-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.69
Rot. Bonds4

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

1-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea (PubChem CID 59684912) has the molecular formula C16H23F2N3O and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea
PubChem CID59684912
Molecular FormulaC16H23F2N3O
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Name1-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(NC(=O)NCc2cccc(C(C)(F)F)c2)CC1
InChIInChI=1S/C16H23F2N3O/c1-16(17,18)13-5-3-4-12(10-13)11-19-15(22)20-14-6-8-21(2)9-7-14/h3-5,10,14H,6-9,11H2,1-2H3,(H2,19,20,22)
InChIKeyIRTLQGVCGDKYEW-UHFFFAOYSA-N
XLogP2.69
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-3-(1-methylpiperidin-4-yl)urea
CID 11543306
1-[3-(1,1-difluoroethyl)phenyl]-3-(1-methylpiperidin-4-yl)urea
CID 99823447
1-[(3,5-dichlorophenyl)methyl]-3-(1-methylpiperidin-4-yl)urea
CID 11645361
1-cyclopropyl-3-[(3-fluorophenyl)methyl]urea
CID 47171959
1-(1-methylpiperidin-4-yl)-3-(2-phenylethyl)urea
CID 11499904
1-[(3-hydroxy-5-methoxyphenyl)methyl]-3-(1-methylpiperidin-4-yl)urea
CID 143176546
4-benzamido-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide
CID 127163779
3-[(cyclohexylcarbamoylamino)methyl]benzoic acid
CID 60894600
1-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]urea
CID 167753162
1-[(3-chloro-5-methylphenyl)methyl]-3-(1-methylpiperidin-4-yl)urea
CID 59684889
tert-butyl 4-[(3-methoxyphenyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 108898443
1-(1-benzylpiperidin-4-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 38886852

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea (CID 59684912) is 1-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea is CN1CCC(NC(=O)NCc2cccc(C(C)(F)F)c2)CC1.
What is the InChIKey of 1-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea?
The InChIKey is IRTLQGVCGDKYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O/c1-16(17,18)13-5-3-4-12(10-13)11-19-15(22)20-14-6-8-21(2)9-7-14/h3-5,10,14H,6-9,11H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea?
1-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea has a molecular weight of 311.38 g/mol, XLogP of 2.69, 4 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]methyl]-3-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 59684912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).