N-[3-benzyl-4-(difluoromethoxy)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide

C23H21F2NO3S — CID 18289944

IUPACN-[3-benzyl-4-(difluoromethoxy)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2ccc(OC(F)F)c(Cc3ccccc3)c2)s1
InChIInChI=1S/C23H21F2NO3S/c1-15-7-11-21(30-15)19(27)9-12-22(28)26-18-8-10-20(29-23(24)25)17(14-18)13-16-5-3-2-4-6-16/h2-8,10-11,14,23H,9,12-13H2,1H3,(H,26,28)
InChIKeyLGJRMIKYHXKIDY-UHFFFAOYSA-N
MW429.49 g/mol
LogP5.85
Rot. Bonds9

About N-[3-benzyl-4-(difluoromethoxy)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide

N-[3-benzyl-4-(difluoromethoxy)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide (PubChem CID 18289944) has the molecular formula C23H21F2NO3S and a molecular weight of 429.49 g/mol. Its IUPAC name is N-[3-benzyl-4-(difluoromethoxy)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[3-benzyl-4-(difluoromethoxy)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
PubChem CID18289944
Molecular FormulaC23H21F2NO3S
Molecular Weight429.49 g/mol
Exact Mass429.12
IUPAC NameN-[3-benzyl-4-(difluoromethoxy)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2ccc(OC(F)F)c(Cc3ccccc3)c2)s1
InChIInChI=1S/C23H21F2NO3S/c1-15-7-11-21(30-15)19(27)9-12-22(28)26-18-8-10-20(29-23(24)25)17(14-18)13-16-5-3-2-4-6-16/h2-8,10-11,14,23H,9,12-13H2,1H3,(H,26,28)
InChIKeyLGJRMIKYHXKIDY-UHFFFAOYSA-N
XLogP5.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.49
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-benzyl-4-(difluoromethoxy)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The IUPAC name of N-[3-benzyl-4-(difluoromethoxy)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide (CID 18289944) is N-[3-benzyl-4-(difluoromethoxy)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide.
What is the SMILES notation for N-[3-benzyl-4-(difluoromethoxy)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The canonical SMILES for N-[3-benzyl-4-(difluoromethoxy)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)Nc2ccc(OC(F)F)c(Cc3ccccc3)c2)s1.
What is the InChIKey of N-[3-benzyl-4-(difluoromethoxy)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The InChIKey is LGJRMIKYHXKIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO3S/c1-15-7-11-21(30-15)19(27)9-12-22(28)26-18-8-10-20(29-23(24)25)17(14-18)13-16-5-3-2-4-6-16/h2-8,10-11,14,23H,9,12-13H2,1H3,(H,26,28).
What are the key properties of N-[3-benzyl-4-(difluoromethoxy)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
N-[3-benzyl-4-(difluoromethoxy)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide has a molecular weight of 429.49 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzyl-4-(difluoromethoxy)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide is sourced from PubChem (CID 18289944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).