2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide

C23H28ClFN2O3 — CID 132712633

IUPAC2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C23H28ClFN2O3/c1-5-21(23(29)26-15(2)3)27(14-16-8-6-9-17(12-16)30-4)22(28)13-18-19(24)10-7-11-20(18)25/h6-12,15,21H,5,13-14H2,1-4H3,(H,26,29)
InChIKeyXHHCAFGXZQVFAB-UHFFFAOYSA-N
MW434.94 g/mol
LogP4.36
Rot. Bonds9

About 2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132712633) has the molecular formula C23H28ClFN2O3 and a molecular weight of 434.94 g/mol. Its IUPAC name is 2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID132712633
Molecular FormulaC23H28ClFN2O3
Molecular Weight434.94 g/mol
Exact Mass434.18
IUPAC Name2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C23H28ClFN2O3/c1-5-21(23(29)26-15(2)3)27(14-16-8-6-9-17(12-16)30-4)22(28)13-18-19(24)10-7-11-20(18)25/h6-12,15,21H,5,13-14H2,1-4H3,(H,26,29)
InChIKeyXHHCAFGXZQVFAB-UHFFFAOYSA-N
XLogP4.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.94
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132616054
2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132708466
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132723385
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100743788
2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132671188
2-[(3-methoxyphenyl)methyl-(2-phenylacetyl)amino]-N-propan-2-ylbutanamide
CID 132703131
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132732986
(2R)-2-[benzyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100653599
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132720321
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132620195
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154168
2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132671189

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132712633) is 2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is XHHCAFGXZQVFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN2O3/c1-5-21(23(29)26-15(2)3)27(14-16-8-6-9-17(12-16)30-4)22(28)13-18-19(24)10-7-11-20(18)25/h6-12,15,21H,5,13-14H2,1-4H3,(H,26,29).
What are the key properties of 2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 434.94 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132712633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).