N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

C28H28Cl3FN2O2 — CID 133193691

IUPACN-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C28H28Cl3FN2O2/c1-28(2,3)33-27(36)25(15-18-8-5-4-6-9-18)34(17-19-12-13-22(30)23(31)14-19)26(35)16-20-21(29)10-7-11-24(20)32/h4-14,25H,15-17H2,1-3H3,(H,33,36)
InChIKeyUYYBNLUMJGXFHG-UHFFFAOYSA-N
MW549.90 g/mol
LogP6.88
Rot. Bonds8

About N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133193691) has the molecular formula C28H28Cl3FN2O2 and a molecular weight of 549.90 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133193691
Molecular FormulaC28H28Cl3FN2O2
Molecular Weight549.90 g/mol
Exact Mass548.12
IUPAC NameN-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C28H28Cl3FN2O2/c1-28(2,3)33-27(36)25(15-18-8-5-4-6-9-18)34(17-19-12-13-22(30)23(31)14-19)26(35)16-20-21(29)10-7-11-24(20)32/h4-14,25H,15-17H2,1-3H3,(H,33,36)
InChIKeyUYYBNLUMJGXFHG-UHFFFAOYSA-N
XLogP6.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.90
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147738
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251579
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133193855
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-3-phenylpropanamide
CID 133193231
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132617718
(2S)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100540001
N-tert-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133193539
(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100682591
2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132615914
N-tert-butyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133193720
N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133204493
(2S)-N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100706250

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (CID 133193691) is N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is UYYBNLUMJGXFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl3FN2O2/c1-28(2,3)33-27(36)25(15-18-8-5-4-6-9-18)34(17-19-12-13-22(30)23(31)14-19)26(35)16-20-21(29)10-7-11-24(20)32/h4-14,25H,15-17H2,1-3H3,(H,33,36).
What are the key properties of N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 549.90 g/mol, XLogP of 6.88, 8 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-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133193691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).