3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-N-methylbenzamide

C18H18Cl2FN3O2 — CID 8639816

IUPAC3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)CN[C@@H](C)c2cc(F)c(Cl)cc2Cl)c1
InChIInChI=1S/C18H18Cl2FN3O2/c1-10(13-7-16(21)15(20)8-14(13)19)23-9-17(25)24-12-5-3-4-11(6-12)18(26)22-2/h3-8,10,23H,9H2,1-2H3,(H,22,26)(H,24,25)/t10-/m0/s1
InChIKeyVUBTYDXNBWFEQH-JTQLQIEISA-N
MW398.27 g/mol
LogP3.78
Rot. Bonds6

About 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-N-methylbenzamide

3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-N-methylbenzamide (PubChem CID 8639816) has the molecular formula C18H18Cl2FN3O2 and a molecular weight of 398.27 g/mol. Its IUPAC name is 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-N-methylbenzamide
PubChem CID8639816
Molecular FormulaC18H18Cl2FN3O2
Molecular Weight398.27 g/mol
Exact Mass397.08
IUPAC Name3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)CN[C@@H](C)c2cc(F)c(Cl)cc2Cl)c1
InChIInChI=1S/C18H18Cl2FN3O2/c1-10(13-7-16(21)15(20)8-14(13)19)23-9-17(25)24-12-5-3-4-11(6-12)18(26)22-2/h3-8,10,23H,9H2,1-2H3,(H,22,26)(H,24,25)/t10-/m0/s1
InChIKeyVUBTYDXNBWFEQH-JTQLQIEISA-N
XLogP3.78
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide
CID 9377442
N-(3-cyanophenyl)-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide
CID 9377550
N-(4-acetamidophenyl)-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide
CID 9377778
N-(4-cyanophenyl)-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide
CID 9377756
2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(phenylcarbamoyl)acetamide
CID 8639730
N-(3-acetylphenyl)-2-[1-(2-chlorophenyl)ethylamino]acetamide
CID 18085927
N-(2-cyanophenyl)-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide
CID 9377512
2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9377837
2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-methoxyphenyl)acetamide
CID 9377633
N-methyl-3-[[2-(methylamino)acetyl]amino]benzamide
CID 54820848
2-[1-(2-bromophenyl)ethylamino]-N-(3-chloro-4-fluorophenyl)acetamide
CID 42914150
2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-methyl-6-nitrophenyl)acetamide
CID 9377822

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-N-methylbenzamide (CID 8639816) is 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-N-methylbenzamide is CNC(=O)c1cccc(NC(=O)CN[C@@H](C)c2cc(F)c(Cl)cc2Cl)c1.
What is the InChIKey of 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-N-methylbenzamide?
The InChIKey is VUBTYDXNBWFEQH-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18Cl2FN3O2/c1-10(13-7-16(21)15(20)8-14(13)19)23-9-17(25)24-12-5-3-4-11(6-12)18(26)22-2/h3-8,10,23H,9H2,1-2H3,(H,22,26)(H,24,25)/t10-/m0/s1.
What are the key properties of 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-N-methylbenzamide?
3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-N-methylbenzamide has a molecular weight of 398.27 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-N-methylbenzamide is sourced from PubChem (CID 8639816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).