2-(3-fluoro-4-methoxyphenyl)sulfanyl-N-[6-(2-fluoro-3-methylhexan-2-yl)-2-pyridinyl]-2-methylpropanamide;hydrate

C23H32F2N2O3S — CID 143618507

IUPAC2-(3-fluoro-4-methoxyphenyl)sulfanyl-N-[6-(2-fluoro-3-methylhexan-2-yl)-2-pyridinyl]-2-methylpropanamide;hydrate
SMILESCCCC(C)C(C)(F)c1cccc(NC(=O)C(C)(C)Sc2ccc(OC)c(F)c2)n1.O
InChIInChI=1S/C23H30F2N2O2S.H2O/c1-7-9-15(2)23(5,25)19-10-8-11-20(26-19)27-21(28)22(3,4)30-16-12-13-18(29-6)17(24)14-16;/h8,10-15H,7,9H2,1-6H3,(H,26,27,28);1H2
InChIKeyZXGSMDIMXPOUSH-UHFFFAOYSA-N
MW454.58 g/mol
LogP5.53
Rot. Bonds9

About 2-(3-fluoro-4-methoxyphenyl)sulfanyl-N-[6-(2-fluoro-3-methylhexan-2-yl)-2-pyridinyl]-2-methylpropanamide;hydrate

2-(3-fluoro-4-methoxyphenyl)sulfanyl-N-[6-(2-fluoro-3-methylhexan-2-yl)-2-pyridinyl]-2-methylpropanamide;hydrate (PubChem CID 143618507) has the molecular formula C23H32F2N2O3S and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)sulfanyl-N-[6-(2-fluoro-3-methylhexan-2-yl)-2-pyridinyl]-2-methylpropanamide;hydrate.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)sulfanyl-N-[6-(2-fluoro-3-methylhexan-2-yl)-2-pyridinyl]-2-methylpropanamide;hydrate
PubChem CID143618507
Molecular FormulaC23H32F2N2O3S
Molecular Weight454.58 g/mol
Exact Mass454.21
IUPAC Name2-(3-fluoro-4-methoxyphenyl)sulfanyl-N-[6-(2-fluoro-3-methylhexan-2-yl)-2-pyridinyl]-2-methylpropanamide;hydrate
SMILESCCCC(C)C(C)(F)c1cccc(NC(=O)C(C)(C)Sc2ccc(OC)c(F)c2)n1.O
InChIInChI=1S/C23H30F2N2O2S.H2O/c1-7-9-15(2)23(5,25)19-10-8-11-20(26-19)27-21(28)22(3,4)30-16-12-13-18(29-6)17(24)14-16;/h8,10-15H,7,9H2,1-6H3,(H,26,27,28);1H2
InChIKeyZXGSMDIMXPOUSH-UHFFFAOYSA-N
XLogP5.53
TPSA82.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)sulfanyl-N-[6-(2-fluoro-3-methylhexan-2-yl)-2-pyridinyl]-2-methylpropanamide;hydrate?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)sulfanyl-N-[6-(2-fluoro-3-methylhexan-2-yl)-2-pyridinyl]-2-methylpropanamide;hydrate (CID 143618507) is 2-(3-fluoro-4-methoxyphenyl)sulfanyl-N-[6-(2-fluoro-3-methylhexan-2-yl)-2-pyridinyl]-2-methylpropanamide;hydrate.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)sulfanyl-N-[6-(2-fluoro-3-methylhexan-2-yl)-2-pyridinyl]-2-methylpropanamide;hydrate?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)sulfanyl-N-[6-(2-fluoro-3-methylhexan-2-yl)-2-pyridinyl]-2-methylpropanamide;hydrate is CCCC(C)C(C)(F)c1cccc(NC(=O)C(C)(C)Sc2ccc(OC)c(F)c2)n1.O.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)sulfanyl-N-[6-(2-fluoro-3-methylhexan-2-yl)-2-pyridinyl]-2-methylpropanamide;hydrate?
The InChIKey is ZXGSMDIMXPOUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N2O2S.H2O/c1-7-9-15(2)23(5,25)19-10-8-11-20(26-19)27-21(28)22(3,4)30-16-12-13-18(29-6)17(24)14-16;/h8,10-15H,7,9H2,1-6H3,(H,26,27,28);1H2.
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)sulfanyl-N-[6-(2-fluoro-3-methylhexan-2-yl)-2-pyridinyl]-2-methylpropanamide;hydrate?
2-(3-fluoro-4-methoxyphenyl)sulfanyl-N-[6-(2-fluoro-3-methylhexan-2-yl)-2-pyridinyl]-2-methylpropanamide;hydrate has a molecular weight of 454.58 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)sulfanyl-N-[6-(2-fluoro-3-methylhexan-2-yl)-2-pyridinyl]-2-methylpropanamide;hydrate is sourced from PubChem (CID 143618507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).