N-[1-(2,6-difluorophenyl)-4-methyl-3-oxopentyl]-3,3-dimethylbutanamide;3-methyl-1-(4-thieno[3,2-b]pyridin-7-yloxyphenyl)butan-2-one

C36H42F2N2O4S — CID 161378144

IUPACN-[1-(2,6-difluorophenyl)-4-methyl-3-oxopentyl]-3,3-dimethylbutanamide;3-methyl-1-(4-thieno[3,2-b]pyridin-7-yloxyphenyl)butan-2-one
SMILESCC(C)C(=O)CC(NC(=O)CC(C)(C)C)c1c(F)cccc1F.CC(C)C(=O)Cc1ccc(Oc2ccnc3ccsc23)cc1
InChIInChI=1S/C18H25F2NO2.C18H17NO2S/c1-11(2)15(22)9-14(21-16(23)10-18(3,4)5)17-12(19)7-6-8-13(17)20;1-12(2)16(20)11-13-3-5-14(6-4-13)21-17-7-9-19-15-8-10-22-18(15)17/h6-8,11,14H,9-10H2,1-5H3,(H,21,23);3-10,12H,11H2,1-2H3
InChIKeyVRIVTNASVPYQLO-UHFFFAOYSA-N
MW636.81 g/mol
LogP9.03
Rot. Bonds11

About N-[1-(2,6-difluorophenyl)-4-methyl-3-oxopentyl]-3,3-dimethylbutanamide;3-methyl-1-(4-thieno[3,2-b]pyridin-7-yloxyphenyl)butan-2-one

N-[1-(2,6-difluorophenyl)-4-methyl-3-oxopentyl]-3,3-dimethylbutanamide;3-methyl-1-(4-thieno[3,2-b]pyridin-7-yloxyphenyl)butan-2-one (PubChem CID 161378144) has the molecular formula C36H42F2N2O4S and a molecular weight of 636.81 g/mol. Its IUPAC name is N-[1-(2,6-difluorophenyl)-4-methyl-3-oxopentyl]-3,3-dimethylbutanamide;3-methyl-1-(4-thieno[3,2-b]pyridin-7-yloxyphenyl)butan-2-one.

Molecular Properties

Compound NameN-[1-(2,6-difluorophenyl)-4-methyl-3-oxopentyl]-3,3-dimethylbutanamide;3-methyl-1-(4-thieno[3,2-b]pyridin-7-yloxyphenyl)butan-2-one
PubChem CID161378144
Molecular FormulaC36H42F2N2O4S
Molecular Weight636.81 g/mol
Exact Mass636.28
IUPAC NameN-[1-(2,6-difluorophenyl)-4-methyl-3-oxopentyl]-3,3-dimethylbutanamide;3-methyl-1-(4-thieno[3,2-b]pyridin-7-yloxyphenyl)butan-2-one
SMILESCC(C)C(=O)CC(NC(=O)CC(C)(C)C)c1c(F)cccc1F.CC(C)C(=O)Cc1ccc(Oc2ccnc3ccsc23)cc1
InChIInChI=1S/C18H25F2NO2.C18H17NO2S/c1-11(2)15(22)9-14(21-16(23)10-18(3,4)5)17-12(19)7-6-8-13(17)20;1-12(2)16(20)11-13-3-5-14(6-4-13)21-17-7-9-19-15-8-10-22-18(15)17/h6-8,11,14H,9-10H2,1-5H3,(H,21,23);3-10,12H,11H2,1-2H3
InChIKeyVRIVTNASVPYQLO-UHFFFAOYSA-N
XLogP9.03
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.81
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-(2,6-difluorophenyl)-4-methyl-3-oxopentyl]-3,3-dimethylbutanamide;3-methyl-1-(4-thieno[3,2-b]pyridin-7-yloxyphenyl)butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-difluorophenyl)-4-methyl-3-oxopentyl]-3,3-dimethylbutanamide;3-methyl-1-(4-thieno[3,2-b]pyridin-7-yloxyphenyl)butan-2-one?
The IUPAC name of N-[1-(2,6-difluorophenyl)-4-methyl-3-oxopentyl]-3,3-dimethylbutanamide;3-methyl-1-(4-thieno[3,2-b]pyridin-7-yloxyphenyl)butan-2-one (CID 161378144) is N-[1-(2,6-difluorophenyl)-4-methyl-3-oxopentyl]-3,3-dimethylbutanamide;3-methyl-1-(4-thieno[3,2-b]pyridin-7-yloxyphenyl)butan-2-one.
What is the SMILES notation for N-[1-(2,6-difluorophenyl)-4-methyl-3-oxopentyl]-3,3-dimethylbutanamide;3-methyl-1-(4-thieno[3,2-b]pyridin-7-yloxyphenyl)butan-2-one?
The canonical SMILES for N-[1-(2,6-difluorophenyl)-4-methyl-3-oxopentyl]-3,3-dimethylbutanamide;3-methyl-1-(4-thieno[3,2-b]pyridin-7-yloxyphenyl)butan-2-one is CC(C)C(=O)CC(NC(=O)CC(C)(C)C)c1c(F)cccc1F.CC(C)C(=O)Cc1ccc(Oc2ccnc3ccsc23)cc1.
What is the InChIKey of N-[1-(2,6-difluorophenyl)-4-methyl-3-oxopentyl]-3,3-dimethylbutanamide;3-methyl-1-(4-thieno[3,2-b]pyridin-7-yloxyphenyl)butan-2-one?
The InChIKey is VRIVTNASVPYQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2NO2.C18H17NO2S/c1-11(2)15(22)9-14(21-16(23)10-18(3,4)5)17-12(19)7-6-8-13(17)20;1-12(2)16(20)11-13-3-5-14(6-4-13)21-17-7-9-19-15-8-10-22-18(15)17/h6-8,11,14H,9-10H2,1-5H3,(H,21,23);3-10,12H,11H2,1-2H3.
What are the key properties of N-[1-(2,6-difluorophenyl)-4-methyl-3-oxopentyl]-3,3-dimethylbutanamide;3-methyl-1-(4-thieno[3,2-b]pyridin-7-yloxyphenyl)butan-2-one?
N-[1-(2,6-difluorophenyl)-4-methyl-3-oxopentyl]-3,3-dimethylbutanamide;3-methyl-1-(4-thieno[3,2-b]pyridin-7-yloxyphenyl)butan-2-one has a molecular weight of 636.81 g/mol, XLogP of 9.03, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-difluorophenyl)-4-methyl-3-oxopentyl]-3,3-dimethylbutanamide;3-methyl-1-(4-thieno[3,2-b]pyridin-7-yloxyphenyl)butan-2-one is sourced from PubChem (CID 161378144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).