3-amino-4-cyclohexyl-2-hydroxy-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butyl]butanamide

C21H32F3N3O4S — CID 21198835

IUPAC3-amino-4-cyclohexyl-2-hydroxy-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butyl]butanamide
SMILESNC(CC1CCCCC1)C(O)C(=O)NCCCCNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H32F3N3O4S/c22-21(23,24)16-9-6-10-17(14-16)32(30,31)27-12-5-4-11-26-20(29)19(28)18(25)13-15-7-2-1-3-8-15/h6,9-10,14-15,18-19,27-28H,1-5,7-8,11-13,25H2,(H,26,29)
InChIKeyVAGOIXIKSNMGRR-UHFFFAOYSA-N
MW479.57 g/mol
LogP2.54
Rot. Bonds11

About 3-amino-4-cyclohexyl-2-hydroxy-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butyl]butanamide

3-amino-4-cyclohexyl-2-hydroxy-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butyl]butanamide (PubChem CID 21198835) has the molecular formula C21H32F3N3O4S and a molecular weight of 479.57 g/mol. Its IUPAC name is 3-amino-4-cyclohexyl-2-hydroxy-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butyl]butanamide.

Molecular Properties

Compound Name3-amino-4-cyclohexyl-2-hydroxy-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butyl]butanamide
PubChem CID21198835
Molecular FormulaC21H32F3N3O4S
Molecular Weight479.57 g/mol
Exact Mass479.21
IUPAC Name3-amino-4-cyclohexyl-2-hydroxy-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butyl]butanamide
SMILESNC(CC1CCCCC1)C(O)C(=O)NCCCCNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H32F3N3O4S/c22-21(23,24)16-9-6-10-17(14-16)32(30,31)27-12-5-4-11-26-20(29)19(28)18(25)13-15-7-2-1-3-8-15/h6,9-10,14-15,18-19,27-28H,1-5,7-8,11-13,25H2,(H,26,29)
InChIKeyVAGOIXIKSNMGRR-UHFFFAOYSA-N
XLogP2.54
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-amino-4-cyclohexyl-2-hydroxy-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butyl]butanamide?
The IUPAC name of 3-amino-4-cyclohexyl-2-hydroxy-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butyl]butanamide (CID 21198835) is 3-amino-4-cyclohexyl-2-hydroxy-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butyl]butanamide.
What is the SMILES notation for 3-amino-4-cyclohexyl-2-hydroxy-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butyl]butanamide?
The canonical SMILES for 3-amino-4-cyclohexyl-2-hydroxy-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butyl]butanamide is NC(CC1CCCCC1)C(O)C(=O)NCCCCNS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-amino-4-cyclohexyl-2-hydroxy-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butyl]butanamide?
The InChIKey is VAGOIXIKSNMGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N3O4S/c22-21(23,24)16-9-6-10-17(14-16)32(30,31)27-12-5-4-11-26-20(29)19(28)18(25)13-15-7-2-1-3-8-15/h6,9-10,14-15,18-19,27-28H,1-5,7-8,11-13,25H2,(H,26,29).
What are the key properties of 3-amino-4-cyclohexyl-2-hydroxy-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butyl]butanamide?
3-amino-4-cyclohexyl-2-hydroxy-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butyl]butanamide has a molecular weight of 479.57 g/mol, XLogP of 2.54, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-cyclohexyl-2-hydroxy-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butyl]butanamide is sourced from PubChem (CID 21198835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).