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

C24H29Cl2FN2O2S — CID 132946917

IUPACN-tert-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl
InChIInChI=1S/C24H29Cl2FN2O2S/c1-5-21(23(31)28-24(2,3)4)29(13-16-9-11-17(27)12-10-16)22(30)15-32-14-18-19(25)7-6-8-20(18)26/h6-12,21H,5,13-15H2,1-4H3,(H,28,31)
InChIKeyMMOAGAPEUJLNBX-UHFFFAOYSA-N
MW499.48 g/mol
LogP6.09
Rot. Bonds9

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

N-tert-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (PubChem CID 132946917) has the molecular formula C24H29Cl2FN2O2S and a molecular weight of 499.48 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
PubChem CID132946917
Molecular FormulaC24H29Cl2FN2O2S
Molecular Weight499.48 g/mol
Exact Mass498.13
IUPAC NameN-tert-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl
InChIInChI=1S/C24H29Cl2FN2O2S/c1-5-21(23(31)28-24(2,3)4)29(13-16-9-11-17(27)12-10-16)22(30)15-32-14-18-19(25)7-6-8-20(18)26/h6-12,21H,5,13-15H2,1-4H3,(H,28,31)
InChIKeyMMOAGAPEUJLNBX-UHFFFAOYSA-N
XLogP6.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.48
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132677627
N-tert-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132729890
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132715282
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100709562
N-butan-2-yl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132986420
2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide
CID 132716009
N-tert-butyl-2-[[2-(2-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132708882
(2R)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100684192
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132725556
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
CID 132671059
2-[benzyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide
CID 132676934
N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132946108

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (CID 132946917) is N-tert-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1c(Cl)cccc1Cl.
What is the InChIKey of N-tert-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The InChIKey is MMOAGAPEUJLNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2FN2O2S/c1-5-21(23(31)28-24(2,3)4)29(13-16-9-11-17(27)12-10-16)22(30)15-32-14-18-19(25)7-6-8-20(18)26/h6-12,21H,5,13-15H2,1-4H3,(H,28,31).
What are the key properties of N-tert-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
N-tert-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide has a molecular weight of 499.48 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 132946917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).