1-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]urea

C21H24ClFN4O2 — CID 42747797

IUPAC1-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1C(=O)N1CCCCC1
InChIInChI=1S/C21H24ClFN4O2/c1-26(2)19-9-7-14(12-16(19)20(28)27-10-4-3-5-11-27)24-21(29)25-15-6-8-18(23)17(22)13-15/h6-9,12-13H,3-5,10-11H2,1-2H3,(H2,24,25,29)
InChIKeyVCLXSFMIAQMHJI-UHFFFAOYSA-N
MW418.90 g/mol
LogP4.82
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]urea

1-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]urea (PubChem CID 42747797) has the molecular formula C21H24ClFN4O2 and a molecular weight of 418.90 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]urea
PubChem CID42747797
Molecular FormulaC21H24ClFN4O2
Molecular Weight418.90 g/mol
Exact Mass418.16
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1C(=O)N1CCCCC1
InChIInChI=1S/C21H24ClFN4O2/c1-26(2)19-9-7-14(12-16(19)20(28)27-10-4-3-5-11-27)24-21(29)25-15-6-8-18(23)17(22)13-15/h6-9,12-13H,3-5,10-11H2,1-2H3,(H2,24,25,29)
InChIKeyVCLXSFMIAQMHJI-UHFFFAOYSA-N
XLogP4.82
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-3-[4-(dimethylamino)-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 42659108
1-[4-(dimethylamino)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(4-methylphenyl)urea
CID 4561226
2-chloro-N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]propanamide
CID 4666114
1-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-3-(2-methylphenyl)urea
CID 4310532
N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-2-methylpropanamide
CID 42747272
3,4-dichloro-N-[4-(dimethylamino)-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 5204790
1-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-3-(2,3-dimethylphenyl)urea
CID 4310534
3-chloro-N-[4-(dimethylamino)-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42747317
2-chloro-N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-2-phenylacetamide
CID 42751255
N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]butanamide
CID 42747271
N-(3-chloro-4-fluorophenyl)piperidine-1-carboxamide
CID 108987923
1-(3-chloro-4-fluorophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 42756312

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]urea (CID 42747797) is 1-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]urea is CN(C)c1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1C(=O)N1CCCCC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]urea?
The InChIKey is VCLXSFMIAQMHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O2/c1-26(2)19-9-7-14(12-16(19)20(28)27-10-4-3-5-11-27)24-21(29)25-15-6-8-18(23)17(22)13-15/h6-9,12-13H,3-5,10-11H2,1-2H3,(H2,24,25,29).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]urea has a molecular weight of 418.90 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 42747797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).