3-butylsulfanyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]propanamide

C25H31F5N2O2S — CID 142191634

IUPAC3-butylsulfanyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]propanamide
SMILESCCCCSCCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H31F5N2O2S/c1-2-3-8-35-9-7-24(34)32-22(13-18-11-20(26)14-21(27)12-18)23(33)16-31-15-17-5-4-6-19(10-17)25(28,29)30/h4-6,10-12,14,22-23,31,33H,2-3,7-9,13,15-16H2,1H3,(H,32,34)
InChIKeyRZCVXXCDSPRBPZ-UHFFFAOYSA-N
MW518.59 g/mol
LogP5.09
Rot. Bonds14

About 3-butylsulfanyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]propanamide

3-butylsulfanyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]propanamide (PubChem CID 142191634) has the molecular formula C25H31F5N2O2S and a molecular weight of 518.59 g/mol. Its IUPAC name is 3-butylsulfanyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]propanamide.

Molecular Properties

Compound Name3-butylsulfanyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]propanamide
PubChem CID142191634
Molecular FormulaC25H31F5N2O2S
Molecular Weight518.59 g/mol
Exact Mass518.20
IUPAC Name3-butylsulfanyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]propanamide
SMILESCCCCSCCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H31F5N2O2S/c1-2-3-8-35-9-7-24(34)32-22(13-18-11-20(26)14-21(27)12-18)23(33)16-31-15-17-5-4-6-19(10-17)25(28,29)30/h4-6,10-12,14,22-23,31,33H,2-3,7-9,13,15-16H2,1H3,(H,32,34)
InChIKeyRZCVXXCDSPRBPZ-UHFFFAOYSA-N
XLogP5.09
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]propanamide?
The IUPAC name of 3-butylsulfanyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]propanamide (CID 142191634) is 3-butylsulfanyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]propanamide.
What is the SMILES notation for 3-butylsulfanyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]propanamide?
The canonical SMILES for 3-butylsulfanyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]propanamide is CCCCSCCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-butylsulfanyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]propanamide?
The InChIKey is RZCVXXCDSPRBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F5N2O2S/c1-2-3-8-35-9-7-24(34)32-22(13-18-11-20(26)14-21(27)12-18)23(33)16-31-15-17-5-4-6-19(10-17)25(28,29)30/h4-6,10-12,14,22-23,31,33H,2-3,7-9,13,15-16H2,1H3,(H,32,34).
What are the key properties of 3-butylsulfanyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]propanamide?
3-butylsulfanyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]propanamide has a molecular weight of 518.59 g/mol, XLogP of 5.09, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]propanamide is sourced from PubChem (CID 142191634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).