N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide

C21H21Cl2FN4O2 — CID 112806255

IUPACN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
SMILESCC(NC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C21H21Cl2FN4O2/c1-12(14-10-17(24)16(23)11-15(14)22)25-20(29)27-8-6-13(7-9-27)28-19-5-3-2-4-18(19)26-21(28)30/h2-5,10-13H,6-9H2,1H3,(H,25,29)(H,26,30)
InChIKeyTWWWMQPZZOKUDU-UHFFFAOYSA-N
MW451.33 g/mol
LogP4.88
Rot. Bonds3

About N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide (PubChem CID 112806255) has the molecular formula C21H21Cl2FN4O2 and a molecular weight of 451.33 g/mol. Its IUPAC name is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
PubChem CID112806255
Molecular FormulaC21H21Cl2FN4O2
Molecular Weight451.33 g/mol
Exact Mass450.10
IUPAC NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
SMILESCC(NC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C21H21Cl2FN4O2/c1-12(14-10-17(24)16(23)11-15(14)22)25-20(29)27-8-6-13(7-9-27)28-19-5-3-2-4-18(19)26-21(28)30/h2-5,10-13H,6-9H2,1H3,(H,25,29)(H,26,30)
InChIKeyTWWWMQPZZOKUDU-UHFFFAOYSA-N
XLogP4.88
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 86881077
4-cyano-N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-1-carboxamide
CID 94800670
N-(2-methylsulfanylphenyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 24735703
N-(4-methylsulfanylphenyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 3835544
N-(4-acetylphenyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 24735688
3-[1-(4-chlorobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 27184460
3-[1-[2-(4-chlorophenoxy)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 17468558
N-(cyclopentylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 172967857
N-(2-methylphenyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 20605984
3-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 55431766
3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 24735719
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(propylsulfonylamino)piperidine-1-carboxamide
CID 112823432

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide (CID 112806255) is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide is CC(NC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
The InChIKey is TWWWMQPZZOKUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN4O2/c1-12(14-10-17(24)16(23)11-15(14)22)25-20(29)27-8-6-13(7-9-27)28-19-5-3-2-4-18(19)26-21(28)30/h2-5,10-13H,6-9H2,1H3,(H,25,29)(H,26,30).
What are the key properties of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide has a molecular weight of 451.33 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 112806255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).