N-tert-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide

C22H25Cl2FN2O2 — CID 132713867

IUPACN-tert-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C22H25Cl2FN2O2/c1-14(21(29)26-22(2,3)4)27(13-15-8-10-16(25)11-9-15)20(28)12-17-18(23)6-5-7-19(17)24/h5-11,14H,12-13H2,1-4H3,(H,26,29)
InChIKeyBMJCPUMVRUJSEY-UHFFFAOYSA-N
MW439.36 g/mol
LogP5.01
Rot. Bonds6

About N-tert-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide

N-tert-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (PubChem CID 132713867) has the molecular formula C22H25Cl2FN2O2 and a molecular weight of 439.36 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
PubChem CID132713867
Molecular FormulaC22H25Cl2FN2O2
Molecular Weight439.36 g/mol
Exact Mass438.13
IUPAC NameN-tert-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C22H25Cl2FN2O2/c1-14(21(29)26-22(2,3)4)27(13-15-8-10-16(25)11-9-15)20(28)12-17-18(23)6-5-7-19(17)24/h5-11,14H,12-13H2,1-4H3,(H,26,29)
InChIKeyBMJCPUMVRUJSEY-UHFFFAOYSA-N
XLogP5.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.36
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132660627
N-tert-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132717320
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100575675
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100575650
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]propanamide
CID 132709167
N-tert-butyl-2-[[2-(4-fluorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132703419
N-tert-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132716713
N-tert-butyl-2-[[2-(2-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132708882
(2S)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100517648
(2R)-2-[benzyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 100647671
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132742578
2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-tert-butylpropanamide
CID 133259564

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (CID 132713867) is N-tert-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is CC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of N-tert-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The InChIKey is BMJCPUMVRUJSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2FN2O2/c1-14(21(29)26-22(2,3)4)27(13-15-8-10-16(25)11-9-15)20(28)12-17-18(23)6-5-7-19(17)24/h5-11,14H,12-13H2,1-4H3,(H,26,29).
What are the key properties of N-tert-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
N-tert-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide has a molecular weight of 439.36 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 132713867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).