1-(3-chloro-4-methylphenyl)-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea

C21H25ClFN3O2 — CID 55817120

IUPAC1-(3-chloro-4-methylphenyl)-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea
SMILESCOc1ccc(CN2CCC(NC(=O)Nc3ccc(C)c(Cl)c3)CC2)cc1F
InChIInChI=1S/C21H25ClFN3O2/c1-14-3-5-17(12-18(14)22)25-21(27)24-16-7-9-26(10-8-16)13-15-4-6-20(28-2)19(23)11-15/h3-6,11-12,16H,7-10,13H2,1-2H3,(H2,24,25,27)
InChIKeyOPGVLAFVXQOVJA-UHFFFAOYSA-N
MW405.90 g/mol
LogP4.58
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea

1-(3-chloro-4-methylphenyl)-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea (PubChem CID 55817120) has the molecular formula C21H25ClFN3O2 and a molecular weight of 405.90 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea
PubChem CID55817120
Molecular FormulaC21H25ClFN3O2
Molecular Weight405.90 g/mol
Exact Mass405.16
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea
SMILESCOc1ccc(CN2CCC(NC(=O)Nc3ccc(C)c(Cl)c3)CC2)cc1F
InChIInChI=1S/C21H25ClFN3O2/c1-14-3-5-17(12-18(14)22)25-21(27)24-16-7-9-26(10-8-16)13-15-4-6-20(28-2)19(23)11-15/h3-6,11-12,16H,7-10,13H2,1-2H3,(H2,24,25,27)
InChIKeyOPGVLAFVXQOVJA-UHFFFAOYSA-N
XLogP4.58
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(3-chloro-4-methylphenyl)-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-pyridin-3-ylurea
CID 55819274
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2,3-dimethylbenzamide
CID 55957612
1-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 134801120
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methoxyphenyl)urea
CID 87008877
ethyl 4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]piperidine-1-carboxylate
CID 51082659
5-ethyl-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-4-methylthiophene-2-carboxamide
CID 55957736
4-ethoxy-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-methoxybenzamide
CID 55959016
1-(3-chloro-4-methylphenyl)-3-cyclopropylurea
CID 6469220
4-(2-chlorophenyl)-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide
CID 60543998
5-chloro-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-propan-2-yloxypyridine-3-carboxamide
CID 55959163
4-(dimethylamino)-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 55957357
1-(1-benzylpiperidin-4-yl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 112825822

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea (CID 55817120) is 1-(3-chloro-4-methylphenyl)-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea is COc1ccc(CN2CCC(NC(=O)Nc3ccc(C)c(Cl)c3)CC2)cc1F.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea?
The InChIKey is OPGVLAFVXQOVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O2/c1-14-3-5-17(12-18(14)22)25-21(27)24-16-7-9-26(10-8-16)13-15-4-6-20(28-2)19(23)11-15/h3-6,11-12,16H,7-10,13H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea?
1-(3-chloro-4-methylphenyl)-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea has a molecular weight of 405.90 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea is sourced from PubChem (CID 55817120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).