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TWKHYHRUQFSMIS-UHFFFAOYSA-N

C29H29F3N2O3S — CID 130432681

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2cccc(C(F)(F)F)c2)n3C(C)C)cc1
InChIInChI=1S/C29H29F3N2O3S/c1-4-38(36,37)26-11-8-20(9-12-26)18-33-28(35)22-10-13-27-23(16-22)17-25(34(27)19(2)3)15-21-6-5-7-24(14-21)29(30,31)32/h5-14,16-17,19H,4,15,18H2,1-3H3,(H,33,35)
InChIKeyTWKHYHRUQFSMIS-UHFFFAOYSA-N
MW542.62 g/mol
LogP6.56
Rot. Bonds8

About TWKHYHRUQFSMIS-UHFFFAOYSA-N

TWKHYHRUQFSMIS-UHFFFAOYSA-N (PubChem CID 130432681) has the molecular formula C29H29F3N2O3S and a molecular weight of 542.62 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound NameTWKHYHRUQFSMIS-UHFFFAOYSA-N
PubChem CID130432681
Molecular FormulaC29H29F3N2O3S
Molecular Weight542.62 g/mol
Exact Mass542.19
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2cccc(C(F)(F)F)c2)n3C(C)C)cc1
InChIInChI=1S/C29H29F3N2O3S/c1-4-38(36,37)26-11-8-20(9-12-26)18-33-28(35)22-10-13-27-23(16-22)17-25(34(27)19(2)3)15-21-6-5-7-24(14-21)29(30,31)32/h5-14,16-17,19H,4,15,18H2,1-3H3,(H,33,35)
InChIKeyTWKHYHRUQFSMIS-UHFFFAOYSA-N
XLogP6.56
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of TWKHYHRUQFSMIS-UHFFFAOYSA-N?
The IUPAC name of TWKHYHRUQFSMIS-UHFFFAOYSA-N (CID 130432681) is N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for TWKHYHRUQFSMIS-UHFFFAOYSA-N?
The canonical SMILES for TWKHYHRUQFSMIS-UHFFFAOYSA-N is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2cccc(C(F)(F)F)c2)n3C(C)C)cc1.
What is the InChIKey of TWKHYHRUQFSMIS-UHFFFAOYSA-N?
The InChIKey is TWKHYHRUQFSMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O3S/c1-4-38(36,37)26-11-8-20(9-12-26)18-33-28(35)22-10-13-27-23(16-22)17-25(34(27)19(2)3)15-21-6-5-7-24(14-21)29(30,31)32/h5-14,16-17,19H,4,15,18H2,1-3H3,(H,33,35).
What are the key properties of TWKHYHRUQFSMIS-UHFFFAOYSA-N?
TWKHYHRUQFSMIS-UHFFFAOYSA-N has a molecular weight of 542.62 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for TWKHYHRUQFSMIS-UHFFFAOYSA-N is sourced from PubChem (CID 130432681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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