2-[3-[4-[butyl(cyclohexylcarbamoyl)amino]phenyl]sulfanylphenyl]-N-[(2,5-difluorophenyl)methyl]acetamide

C32H37F2N3O2S — CID 10460566

IUPAC2-[3-[4-[butyl(cyclohexylcarbamoyl)amino]phenyl]sulfanylphenyl]-N-[(2,5-difluorophenyl)methyl]acetamide
SMILESCCCCN(C(=O)NC1CCCCC1)c1ccc(Sc2cccc(CC(=O)NCc3cc(F)ccc3F)c2)cc1
InChIInChI=1S/C32H37F2N3O2S/c1-2-3-18-37(32(39)36-26-9-5-4-6-10-26)27-13-15-28(16-14-27)40-29-11-7-8-23(19-29)20-31(38)35-22-24-21-25(33)12-17-30(24)34/h7-8,11-17,19,21,26H,2-6,9-10,18,20,22H2,1H3,(H,35,38)(H,36,39)
InChIKeyJIPULIOKVLDMBB-UHFFFAOYSA-N
MW565.73 g/mol
LogP7.62
Rot. Bonds11

About 2-[3-[4-[butyl(cyclohexylcarbamoyl)amino]phenyl]sulfanylphenyl]-N-[(2,5-difluorophenyl)methyl]acetamide

2-[3-[4-[butyl(cyclohexylcarbamoyl)amino]phenyl]sulfanylphenyl]-N-[(2,5-difluorophenyl)methyl]acetamide (PubChem CID 10460566) has the molecular formula C32H37F2N3O2S and a molecular weight of 565.73 g/mol. Its IUPAC name is 2-[3-[4-[butyl(cyclohexylcarbamoyl)amino]phenyl]sulfanylphenyl]-N-[(2,5-difluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-[4-[butyl(cyclohexylcarbamoyl)amino]phenyl]sulfanylphenyl]-N-[(2,5-difluorophenyl)methyl]acetamide
PubChem CID10460566
Molecular FormulaC32H37F2N3O2S
Molecular Weight565.73 g/mol
Exact Mass565.26
IUPAC Name2-[3-[4-[butyl(cyclohexylcarbamoyl)amino]phenyl]sulfanylphenyl]-N-[(2,5-difluorophenyl)methyl]acetamide
SMILESCCCCN(C(=O)NC1CCCCC1)c1ccc(Sc2cccc(CC(=O)NCc3cc(F)ccc3F)c2)cc1
InChIInChI=1S/C32H37F2N3O2S/c1-2-3-18-37(32(39)36-26-9-5-4-6-10-26)27-13-15-28(16-14-27)40-29-11-7-8-23(19-29)20-31(38)35-22-24-21-25(33)12-17-30(24)34/h7-8,11-17,19,21,26H,2-6,9-10,18,20,22H2,1H3,(H,35,38)(H,36,39)
InChIKeyJIPULIOKVLDMBB-UHFFFAOYSA-N
XLogP7.62
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.73
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[butyl(cyclohexylcarbamoyl)amino]phenyl]sulfanylphenyl]-N-[(2,5-difluorophenyl)methyl]acetamide?
The IUPAC name of 2-[3-[4-[butyl(cyclohexylcarbamoyl)amino]phenyl]sulfanylphenyl]-N-[(2,5-difluorophenyl)methyl]acetamide (CID 10460566) is 2-[3-[4-[butyl(cyclohexylcarbamoyl)amino]phenyl]sulfanylphenyl]-N-[(2,5-difluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-[4-[butyl(cyclohexylcarbamoyl)amino]phenyl]sulfanylphenyl]-N-[(2,5-difluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[3-[4-[butyl(cyclohexylcarbamoyl)amino]phenyl]sulfanylphenyl]-N-[(2,5-difluorophenyl)methyl]acetamide is CCCCN(C(=O)NC1CCCCC1)c1ccc(Sc2cccc(CC(=O)NCc3cc(F)ccc3F)c2)cc1.
What is the InChIKey of 2-[3-[4-[butyl(cyclohexylcarbamoyl)amino]phenyl]sulfanylphenyl]-N-[(2,5-difluorophenyl)methyl]acetamide?
The InChIKey is JIPULIOKVLDMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N3O2S/c1-2-3-18-37(32(39)36-26-9-5-4-6-10-26)27-13-15-28(16-14-27)40-29-11-7-8-23(19-29)20-31(38)35-22-24-21-25(33)12-17-30(24)34/h7-8,11-17,19,21,26H,2-6,9-10,18,20,22H2,1H3,(H,35,38)(H,36,39).
What are the key properties of 2-[3-[4-[butyl(cyclohexylcarbamoyl)amino]phenyl]sulfanylphenyl]-N-[(2,5-difluorophenyl)methyl]acetamide?
2-[3-[4-[butyl(cyclohexylcarbamoyl)amino]phenyl]sulfanylphenyl]-N-[(2,5-difluorophenyl)methyl]acetamide has a molecular weight of 565.73 g/mol, XLogP of 7.62, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[butyl(cyclohexylcarbamoyl)amino]phenyl]sulfanylphenyl]-N-[(2,5-difluorophenyl)methyl]acetamide is sourced from PubChem (CID 10460566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).