N-(3-chloro-2-pyridinyl)-3-methylbutanamide;2,2-difluoro-3-methyl-N-pyridin-2-ylbutanamide;1-(4-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(3-methylperoxysulfanylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-1-(2-methylsulfonylphenyl)butan-1-one;3-methyl-N-pyridin-3-ylbutanamide

C77H103ClF2N8O12S2 — CID 159410897

IUPACN-(3-chloro-2-pyridinyl)-3-methylbutanamide;2,2-difluoro-3-methyl-N-pyridin-2-ylbutanamide;1-(4-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(3-methylperoxysulfanylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-1-(2-methylsulfonylphenyl)butan-1-one;3-methyl-N-pyridin-3-ylbutanamide
SMILESCC(C)C(F)(F)C(=O)Nc1ccccn1.CC(C)CC(=O)Nc1cccnc1.CC(C)CC(=O)Nc1ncccc1Cl.CC(C)CC(=O)c1ccccc1S(C)(=O)=O.COOSc1cccc(C(=O)CC(C)C)c1.COc1ccc(C(=O)CC(C)C)cc1.Cc1cccc(NC(=O)CC(C)C)n1
InChIInChI=1S/2C12H16O3S.C12H16O2.C11H16N2O.C10H13ClN2O.C10H12F2N2O.C10H14N2O/c1-9(2)7-12(13)10-5-4-6-11(8-10)16-15-14-3;1-9(2)8-11(13)10-6-4-5-7-12(10)16(3,14)15;1-9(2)8-12(13)10-4-6-11(14-3)7-5-10;1-8(2)7-11(14)13-10-6-4-5-9(3)12-10;1-7(2)6-9(14)13-10-8(11)4-3-5-12-10;1-7(2)10(11,12)9(15)14-8-5-3-4-6-13-8;1-8(2)6-10(13)12-9-4-3-5-11-7-9/h4-6,8-9H,7H2,1-3H3;4-7,9H,8H2,1-3H3;4-7,9H,8H2,1-3H3;4-6,8H,7H2,1-3H3,(H,12,13,14);3-5,7H,6H2,1-2H3,(H,12,13,14);3-7H,1-2H3,(H,13,14,15);3-5,7-8H,6H2,1-2H3,(H,12,13)
InChIKeyLOOIBAGJTWKKKL-UHFFFAOYSA-N
MW1470.30 g/mol
LogP18.22
Rot. Bonds26

About N-(3-chloro-2-pyridinyl)-3-methylbutanamide;2,2-difluoro-3-methyl-N-pyridin-2-ylbutanamide;1-(4-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(3-methylperoxysulfanylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-1-(2-methylsulfonylphenyl)butan-1-one;3-methyl-N-pyridin-3-ylbutanamide

N-(3-chloro-2-pyridinyl)-3-methylbutanamide;2,2-difluoro-3-methyl-N-pyridin-2-ylbutanamide;1-(4-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(3-methylperoxysulfanylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-1-(2-methylsulfonylphenyl)butan-1-one;3-methyl-N-pyridin-3-ylbutanamide (PubChem CID 159410897) has the molecular formula C77H103ClF2N8O12S2 and a molecular weight of 1470.30 g/mol. Its IUPAC name is N-(3-chloro-2-pyridinyl)-3-methylbutanamide;2,2-difluoro-3-methyl-N-pyridin-2-ylbutanamide;1-(4-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(3-methylperoxysulfanylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-1-(2-methylsulfonylphenyl)butan-1-one;3-methyl-N-pyridin-3-ylbutanamide.

Molecular Properties

Compound NameN-(3-chloro-2-pyridinyl)-3-methylbutanamide;2,2-difluoro-3-methyl-N-pyridin-2-ylbutanamide;1-(4-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(3-methylperoxysulfanylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-1-(2-methylsulfonylphenyl)butan-1-one;3-methyl-N-pyridin-3-ylbutanamide
PubChem CID159410897
Molecular FormulaC77H103ClF2N8O12S2
Molecular Weight1470.30 g/mol
Exact Mass1468.68
IUPAC NameN-(3-chloro-2-pyridinyl)-3-methylbutanamide;2,2-difluoro-3-methyl-N-pyridin-2-ylbutanamide;1-(4-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(3-methylperoxysulfanylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-1-(2-methylsulfonylphenyl)butan-1-one;3-methyl-N-pyridin-3-ylbutanamide
SMILESCC(C)C(F)(F)C(=O)Nc1ccccn1.CC(C)CC(=O)Nc1cccnc1.CC(C)CC(=O)Nc1ncccc1Cl.CC(C)CC(=O)c1ccccc1S(C)(=O)=O.COOSc1cccc(C(=O)CC(C)C)c1.COc1ccc(C(=O)CC(C)C)cc1.Cc1cccc(NC(=O)CC(C)C)n1
InChIInChI=1S/2C12H16O3S.C12H16O2.C11H16N2O.C10H13ClN2O.C10H12F2N2O.C10H14N2O/c1-9(2)7-12(13)10-5-4-6-11(8-10)16-15-14-3;1-9(2)8-11(13)10-6-4-5-7-12(10)16(3,14)15;1-9(2)8-12(13)10-4-6-11(14-3)7-5-10;1-8(2)7-11(14)13-10-6-4-5-9(3)12-10;1-7(2)6-9(14)13-10-8(11)4-3-5-12-10;1-7(2)10(11,12)9(15)14-8-5-3-4-6-13-8;1-8(2)6-10(13)12-9-4-3-5-11-7-9/h4-6,8-9H,7H2,1-3H3;4-7,9H,8H2,1-3H3;4-7,9H,8H2,1-3H3;4-6,8H,7H2,1-3H3,(H,12,13,14);3-5,7H,6H2,1-2H3,(H,12,13,14);3-7H,1-2H3,(H,13,14,15);3-5,7-8H,6H2,1-2H3,(H,12,13)
InChIKeyLOOIBAGJTWKKKL-UHFFFAOYSA-N
XLogP18.22
TPSA281.00 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001470.30
LogP ≤ 518.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-pyridinyl)-3-methylbutanamide;2,2-difluoro-3-methyl-N-pyridin-2-ylbutanamide;1-(4-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(3-methylperoxysulfanylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-1-(2-methylsulfonylphenyl)butan-1-one;3-methyl-N-pyridin-3-ylbutanamide?
The IUPAC name of N-(3-chloro-2-pyridinyl)-3-methylbutanamide;2,2-difluoro-3-methyl-N-pyridin-2-ylbutanamide;1-(4-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(3-methylperoxysulfanylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-1-(2-methylsulfonylphenyl)butan-1-one;3-methyl-N-pyridin-3-ylbutanamide (CID 159410897) is N-(3-chloro-2-pyridinyl)-3-methylbutanamide;2,2-difluoro-3-methyl-N-pyridin-2-ylbutanamide;1-(4-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(3-methylperoxysulfanylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-1-(2-methylsulfonylphenyl)butan-1-one;3-methyl-N-pyridin-3-ylbutanamide.
What is the SMILES notation for N-(3-chloro-2-pyridinyl)-3-methylbutanamide;2,2-difluoro-3-methyl-N-pyridin-2-ylbutanamide;1-(4-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(3-methylperoxysulfanylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-1-(2-methylsulfonylphenyl)butan-1-one;3-methyl-N-pyridin-3-ylbutanamide?
The canonical SMILES for N-(3-chloro-2-pyridinyl)-3-methylbutanamide;2,2-difluoro-3-methyl-N-pyridin-2-ylbutanamide;1-(4-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(3-methylperoxysulfanylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-1-(2-methylsulfonylphenyl)butan-1-one;3-methyl-N-pyridin-3-ylbutanamide is CC(C)C(F)(F)C(=O)Nc1ccccn1.CC(C)CC(=O)Nc1cccnc1.CC(C)CC(=O)Nc1ncccc1Cl.CC(C)CC(=O)c1ccccc1S(C)(=O)=O.COOSc1cccc(C(=O)CC(C)C)c1.COc1ccc(C(=O)CC(C)C)cc1.Cc1cccc(NC(=O)CC(C)C)n1.
What is the InChIKey of N-(3-chloro-2-pyridinyl)-3-methylbutanamide;2,2-difluoro-3-methyl-N-pyridin-2-ylbutanamide;1-(4-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(3-methylperoxysulfanylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-1-(2-methylsulfonylphenyl)butan-1-one;3-methyl-N-pyridin-3-ylbutanamide?
The InChIKey is LOOIBAGJTWKKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H16O3S.C12H16O2.C11H16N2O.C10H13ClN2O.C10H12F2N2O.C10H14N2O/c1-9(2)7-12(13)10-5-4-6-11(8-10)16-15-14-3;1-9(2)8-11(13)10-6-4-5-7-12(10)16(3,14)15;1-9(2)8-12(13)10-4-6-11(14-3)7-5-10;1-8(2)7-11(14)13-10-6-4-5-9(3)12-10;1-7(2)6-9(14)13-10-8(11)4-3-5-12-10;1-7(2)10(11,12)9(15)14-8-5-3-4-6-13-8;1-8(2)6-10(13)12-9-4-3-5-11-7-9/h4-6,8-9H,7H2,1-3H3;4-7,9H,8H2,1-3H3;4-7,9H,8H2,1-3H3;4-6,8H,7H2,1-3H3,(H,12,13,14);3-5,7H,6H2,1-2H3,(H,12,13,14);3-7H,1-2H3,(H,13,14,15);3-5,7-8H,6H2,1-2H3,(H,12,13).
What are the key properties of N-(3-chloro-2-pyridinyl)-3-methylbutanamide;2,2-difluoro-3-methyl-N-pyridin-2-ylbutanamide;1-(4-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(3-methylperoxysulfanylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-1-(2-methylsulfonylphenyl)butan-1-one;3-methyl-N-pyridin-3-ylbutanamide?
N-(3-chloro-2-pyridinyl)-3-methylbutanamide;2,2-difluoro-3-methyl-N-pyridin-2-ylbutanamide;1-(4-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(3-methylperoxysulfanylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-1-(2-methylsulfonylphenyl)butan-1-one;3-methyl-N-pyridin-3-ylbutanamide has a molecular weight of 1470.30 g/mol, XLogP of 18.22, 26 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-pyridinyl)-3-methylbutanamide;2,2-difluoro-3-methyl-N-pyridin-2-ylbutanamide;1-(4-methoxyphenyl)-3-methylbutan-1-one;3-methyl-1-(3-methylperoxysulfanylphenyl)butan-1-one;3-methyl-N-(6-methyl-2-pyridinyl)butanamide;3-methyl-1-(2-methylsulfonylphenyl)butan-1-one;3-methyl-N-pyridin-3-ylbutanamide is sourced from PubChem (CID 159410897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).