N-[2,6-di(propan-2-yl)phenyl]-6-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]hexanamide

C26H31F3N2O2S — CID 22666149

IUPACN-[2,6-di(propan-2-yl)phenyl]-6-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]hexanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C26H31F3N2O2S/c1-16(2)19-9-8-10-20(17(3)4)24(19)31-23(32)11-6-5-7-14-34-25-30-21-15-18(26(27,28)29)12-13-22(21)33-25/h8-10,12-13,15-17H,5-7,11,14H2,1-4H3,(H,31,32)
InChIKeyWGPPUYGJOSFLON-UHFFFAOYSA-N
MW492.61 g/mol
LogP8.38
Rot. Bonds10

About N-[2,6-di(propan-2-yl)phenyl]-6-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]hexanamide

N-[2,6-di(propan-2-yl)phenyl]-6-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]hexanamide (PubChem CID 22666149) has the molecular formula C26H31F3N2O2S and a molecular weight of 492.61 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-6-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]hexanamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-6-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]hexanamide
PubChem CID22666149
Molecular FormulaC26H31F3N2O2S
Molecular Weight492.61 g/mol
Exact Mass492.21
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-6-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]hexanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C26H31F3N2O2S/c1-16(2)19-9-8-10-20(17(3)4)24(19)31-23(32)11-6-5-7-14-34-25-30-21-15-18(26(27,28)29)12-13-22(21)33-25/h8-10,12-13,15-17H,5-7,11,14H2,1-4H3,(H,31,32)
InChIKeyWGPPUYGJOSFLON-UHFFFAOYSA-N
XLogP8.38
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 58.38
H-Bond Donors ≤ 51
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 N-[2,6-di(propan-2-yl)phenyl]-6-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]hexanamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-6-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]hexanamide (CID 22666149) is N-[2,6-di(propan-2-yl)phenyl]-6-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]hexanamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-6-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]hexanamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-6-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]hexanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2cc(C(F)(F)F)ccc2o1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-6-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]hexanamide?
The InChIKey is WGPPUYGJOSFLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O2S/c1-16(2)19-9-8-10-20(17(3)4)24(19)31-23(32)11-6-5-7-14-34-25-30-21-15-18(26(27,28)29)12-13-22(21)33-25/h8-10,12-13,15-17H,5-7,11,14H2,1-4H3,(H,31,32).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-6-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]hexanamide?
N-[2,6-di(propan-2-yl)phenyl]-6-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]hexanamide has a molecular weight of 492.61 g/mol, XLogP of 8.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-6-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]hexanamide is sourced from PubChem (CID 22666149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).