N-(5-chlorocyclohexa-1,3-dien-1-yl)-2-(4-chloro-2-fluorophenyl)-3-(4,4-dimethylpentan-2-ylamino)propanamide

C22H29Cl2FN2O — CID 139515062

IUPACN-(5-chlorocyclohexa-1,3-dien-1-yl)-2-(4-chloro-2-fluorophenyl)-3-(4,4-dimethylpentan-2-ylamino)propanamide
SMILESCC(CC(C)(C)C)NCC(C(=O)NC1=CC=CC(Cl)C1)c1ccc(Cl)cc1F
InChIInChI=1S/C22H29Cl2FN2O/c1-14(12-22(2,3)4)26-13-19(18-9-8-16(24)11-20(18)25)21(28)27-17-7-5-6-15(23)10-17/h5-9,11,14-15,19,26H,10,12-13H2,1-4H3,(H,27,28)
InChIKeyJHIMJKSVGIVLIT-UHFFFAOYSA-N
MW427.39 g/mol
LogP5.54
Rot. Bonds7

About N-(5-chlorocyclohexa-1,3-dien-1-yl)-2-(4-chloro-2-fluorophenyl)-3-(4,4-dimethylpentan-2-ylamino)propanamide

N-(5-chlorocyclohexa-1,3-dien-1-yl)-2-(4-chloro-2-fluorophenyl)-3-(4,4-dimethylpentan-2-ylamino)propanamide (PubChem CID 139515062) has the molecular formula C22H29Cl2FN2O and a molecular weight of 427.39 g/mol. Its IUPAC name is N-(5-chlorocyclohexa-1,3-dien-1-yl)-2-(4-chloro-2-fluorophenyl)-3-(4,4-dimethylpentan-2-ylamino)propanamide.

Molecular Properties

Compound NameN-(5-chlorocyclohexa-1,3-dien-1-yl)-2-(4-chloro-2-fluorophenyl)-3-(4,4-dimethylpentan-2-ylamino)propanamide
PubChem CID139515062
Molecular FormulaC22H29Cl2FN2O
Molecular Weight427.39 g/mol
Exact Mass426.16
IUPAC NameN-(5-chlorocyclohexa-1,3-dien-1-yl)-2-(4-chloro-2-fluorophenyl)-3-(4,4-dimethylpentan-2-ylamino)propanamide
SMILESCC(CC(C)(C)C)NCC(C(=O)NC1=CC=CC(Cl)C1)c1ccc(Cl)cc1F
InChIInChI=1S/C22H29Cl2FN2O/c1-14(12-22(2,3)4)26-13-19(18-9-8-16(24)11-20(18)25)21(28)27-17-7-5-6-15(23)10-17/h5-9,11,14-15,19,26H,10,12-13H2,1-4H3,(H,27,28)
InChIKeyJHIMJKSVGIVLIT-UHFFFAOYSA-N
XLogP5.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.39
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-chlorocyclohexa-1,3-dien-1-yl)-2-(4-chloro-2-fluorophenyl)-3-(4,4-dimethylpentan-2-ylamino)propanamide?
The IUPAC name of N-(5-chlorocyclohexa-1,3-dien-1-yl)-2-(4-chloro-2-fluorophenyl)-3-(4,4-dimethylpentan-2-ylamino)propanamide (CID 139515062) is N-(5-chlorocyclohexa-1,3-dien-1-yl)-2-(4-chloro-2-fluorophenyl)-3-(4,4-dimethylpentan-2-ylamino)propanamide.
What is the SMILES notation for N-(5-chlorocyclohexa-1,3-dien-1-yl)-2-(4-chloro-2-fluorophenyl)-3-(4,4-dimethylpentan-2-ylamino)propanamide?
The canonical SMILES for N-(5-chlorocyclohexa-1,3-dien-1-yl)-2-(4-chloro-2-fluorophenyl)-3-(4,4-dimethylpentan-2-ylamino)propanamide is CC(CC(C)(C)C)NCC(C(=O)NC1=CC=CC(Cl)C1)c1ccc(Cl)cc1F.
What is the InChIKey of N-(5-chlorocyclohexa-1,3-dien-1-yl)-2-(4-chloro-2-fluorophenyl)-3-(4,4-dimethylpentan-2-ylamino)propanamide?
The InChIKey is JHIMJKSVGIVLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2FN2O/c1-14(12-22(2,3)4)26-13-19(18-9-8-16(24)11-20(18)25)21(28)27-17-7-5-6-15(23)10-17/h5-9,11,14-15,19,26H,10,12-13H2,1-4H3,(H,27,28).
What are the key properties of N-(5-chlorocyclohexa-1,3-dien-1-yl)-2-(4-chloro-2-fluorophenyl)-3-(4,4-dimethylpentan-2-ylamino)propanamide?
N-(5-chlorocyclohexa-1,3-dien-1-yl)-2-(4-chloro-2-fluorophenyl)-3-(4,4-dimethylpentan-2-ylamino)propanamide has a molecular weight of 427.39 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chlorocyclohexa-1,3-dien-1-yl)-2-(4-chloro-2-fluorophenyl)-3-(4,4-dimethylpentan-2-ylamino)propanamide is sourced from PubChem (CID 139515062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).