N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]adamantane-1-carboxamide

C24H23ClF2N2O2 — CID 2917667

IUPACN-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]adamantane-1-carboxamide
SMILESO=C(Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C24H23ClF2N2O2/c25-19-9-21(27)20(26)8-18(19)22(30)28-16-1-3-17(4-2-16)29-23(31)24-10-13-5-14(11-24)7-15(6-13)12-24/h1-4,8-9,13-15H,5-7,10-12H2,(H,28,30)(H,29,31)
InChIKeyGOEINLWAVSHORP-UHFFFAOYSA-N
MW444.91 g/mol
LogP6.03
Rot. Bonds4

About N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]adamantane-1-carboxamide

N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]adamantane-1-carboxamide (PubChem CID 2917667) has the molecular formula C24H23ClF2N2O2 and a molecular weight of 444.91 g/mol. Its IUPAC name is N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]adamantane-1-carboxamide
PubChem CID2917667
Molecular FormulaC24H23ClF2N2O2
Molecular Weight444.91 g/mol
Exact Mass444.14
IUPAC NameN-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]adamantane-1-carboxamide
SMILESO=C(Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C24H23ClF2N2O2/c25-19-9-21(27)20(26)8-18(19)22(30)28-16-1-3-17(4-2-16)29-23(31)24-10-13-5-14(11-24)7-15(6-13)12-24/h1-4,8-9,13-15H,5-7,10-12H2,(H,28,30)(H,29,31)
InChIKeyGOEINLWAVSHORP-UHFFFAOYSA-N
XLogP6.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.91
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromo-4-fluorophenyl)adamantane-1-carboxamide
CID 104779359
N-(1-adamantyl)-2-chloro-4,5-difluorobenzamide
CID 2966846
N-[2-[(4-fluorophenyl)carbamoyl]phenyl]adamantane-1-carboxamide
CID 4919442
N-(3-amino-4-chlorophenyl)adamantane-1-carboxamide
CID 16772902
2-chloro-4,5-difluoro-N-(4-propylphenyl)benzamide
CID 26178128
N-[4-(1-adamantyl)phenyl]-2,4-dichlorobenzamide
CID 4545545
2-chloro-N-[4-(dimethylamino)phenyl]-4,5-difluorobenzamide
CID 78776354
2-chloro-4,5-difluoro-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide
CID 35364807
N-[4-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]adamantane-1-carboxamide
CID 2922181
N-(4-formamidophenyl)adamantane-1-carboxamide
CID 168653489
N-(4-formylphenyl)adamantane-1-carboxamide
CID 106912217
N-[4-[[2-(1-adamantyl)acetyl]amino]phenyl]-2,4-dichlorobenzamide
CID 4032449

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]adamantane-1-carboxamide (CID 2917667) is N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]adamantane-1-carboxamide is O=C(Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1cc(F)c(F)cc1Cl.
What is the InChIKey of N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]adamantane-1-carboxamide?
The InChIKey is GOEINLWAVSHORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N2O2/c25-19-9-21(27)20(26)8-18(19)22(30)28-16-1-3-17(4-2-16)29-23(31)24-10-13-5-14(11-24)7-15(6-13)12-24/h1-4,8-9,13-15H,5-7,10-12H2,(H,28,30)(H,29,31).
What are the key properties of N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]adamantane-1-carboxamide?
N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]adamantane-1-carboxamide has a molecular weight of 444.91 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 2917667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).