2,4-dichloro-5-[[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-hydroxymethyl]amino]-N-(2-fluoroethyl)benzamide

C19H15Cl6FN2O2 — CID 163659322

IUPAC2,4-dichloro-5-[[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-hydroxymethyl]amino]-N-(2-fluoroethyl)benzamide
SMILESO=C(NCCF)c1cc(NC(O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)c(Cl)cc1Cl
InChIInChI=1S/C19H15Cl6FN2O2/c20-9-3-8(4-10(21)5-9)15-16(19(15,24)25)18(30)28-14-6-11(12(22)7-13(14)23)17(29)27-2-1-26/h3-7,15-16,18,28,30H,1-2H2,(H,27,29)
InChIKeyITAAJKUFZUVQEX-UHFFFAOYSA-N
MW535.06 g/mol
LogP6.32
Rot. Bonds7

About 2,4-dichloro-5-[[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-hydroxymethyl]amino]-N-(2-fluoroethyl)benzamide

2,4-dichloro-5-[[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-hydroxymethyl]amino]-N-(2-fluoroethyl)benzamide (PubChem CID 163659322) has the molecular formula C19H15Cl6FN2O2 and a molecular weight of 535.06 g/mol. Its IUPAC name is 2,4-dichloro-5-[[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-hydroxymethyl]amino]-N-(2-fluoroethyl)benzamide.

Molecular Properties

Compound Name2,4-dichloro-5-[[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-hydroxymethyl]amino]-N-(2-fluoroethyl)benzamide
PubChem CID163659322
Molecular FormulaC19H15Cl6FN2O2
Molecular Weight535.06 g/mol
Exact Mass531.92
IUPAC Name2,4-dichloro-5-[[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-hydroxymethyl]amino]-N-(2-fluoroethyl)benzamide
SMILESO=C(NCCF)c1cc(NC(O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)c(Cl)cc1Cl
InChIInChI=1S/C19H15Cl6FN2O2/c20-9-3-8(4-10(21)5-9)15-16(19(15,24)25)18(30)28-14-6-11(12(22)7-13(14)23)17(29)27-2-1-26/h3-7,15-16,18,28,30H,1-2H2,(H,27,29)
InChIKeyITAAJKUFZUVQEX-UHFFFAOYSA-N
XLogP6.32
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.06
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-propylbenzamide
CID 122621076
2,4-dichloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-phenylbenzamide
CID 122617411
2-chloro-N-(2-fluoroethyl)-5-sulfanylbenzamide
CID 130505013
2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-pentylbenzamide
CID 122622266
2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2-methylsulfinylethyl)benzamide
CID 122622141
2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-hexylbenzamide
CID 122621563
3-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-2,6-difluoro-N-(2-fluoroethyl)benzamide
CID 134418337
N-(5-acetamidopentyl)-2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 134418636
2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2-methylpropyl)benzamide
CID 122621475
2,3-dichloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-propylbenzamide
CID 122621226
2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[3-oxo-3-(3,3,3-trifluoropropylamino)propyl]benzamide
CID 134418577
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 122622248

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-hydroxymethyl]amino]-N-(2-fluoroethyl)benzamide?
The IUPAC name of 2,4-dichloro-5-[[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-hydroxymethyl]amino]-N-(2-fluoroethyl)benzamide (CID 163659322) is 2,4-dichloro-5-[[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-hydroxymethyl]amino]-N-(2-fluoroethyl)benzamide.
What is the SMILES notation for 2,4-dichloro-5-[[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-hydroxymethyl]amino]-N-(2-fluoroethyl)benzamide?
The canonical SMILES for 2,4-dichloro-5-[[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-hydroxymethyl]amino]-N-(2-fluoroethyl)benzamide is O=C(NCCF)c1cc(NC(O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-[[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-hydroxymethyl]amino]-N-(2-fluoroethyl)benzamide?
The InChIKey is ITAAJKUFZUVQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl6FN2O2/c20-9-3-8(4-10(21)5-9)15-16(19(15,24)25)18(30)28-14-6-11(12(22)7-13(14)23)17(29)27-2-1-26/h3-7,15-16,18,28,30H,1-2H2,(H,27,29).
What are the key properties of 2,4-dichloro-5-[[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-hydroxymethyl]amino]-N-(2-fluoroethyl)benzamide?
2,4-dichloro-5-[[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-hydroxymethyl]amino]-N-(2-fluoroethyl)benzamide has a molecular weight of 535.06 g/mol, XLogP of 6.32, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-hydroxymethyl]amino]-N-(2-fluoroethyl)benzamide is sourced from PubChem (CID 163659322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).