5-cyano-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide

C23H16F9N3O3 — CID 54582132

IUPAC5-cyano-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
SMILESN#Cc1ccc2c(c1)cc(C(=O)NCCC(O)(C(F)(F)F)C(F)(F)F)n2Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H16F9N3O3/c24-21(25,26)20(37,22(27,28)29)6-7-34-19(36)18-10-15-8-13(11-33)4-5-17(15)35(18)12-14-2-1-3-16(9-14)38-23(30,31)32/h1-5,8-10,37H,6-7,12H2,(H,34,36)
InChIKeyPKSCSZVPUVSFNN-UHFFFAOYSA-N
MW553.38 g/mol
LogP5.44
Rot. Bonds7

About 5-cyano-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide

5-cyano-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide (PubChem CID 54582132) has the molecular formula C23H16F9N3O3 and a molecular weight of 553.38 g/mol. Its IUPAC name is 5-cyano-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
PubChem CID54582132
Molecular FormulaC23H16F9N3O3
Molecular Weight553.38 g/mol
Exact Mass553.10
IUPAC Name5-cyano-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
SMILESN#Cc1ccc2c(c1)cc(C(=O)NCCC(O)(C(F)(F)F)C(F)(F)F)n2Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H16F9N3O3/c24-21(25,26)20(37,22(27,28)29)6-7-34-19(36)18-10-15-8-13(11-33)4-5-17(15)35(18)12-14-2-1-3-16(9-14)38-23(30,31)32/h1-5,8-10,37H,6-7,12H2,(H,34,36)
InChIKeyPKSCSZVPUVSFNN-UHFFFAOYSA-N
XLogP5.44
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.38
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The IUPAC name of 5-cyano-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide (CID 54582132) is 5-cyano-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide is N#Cc1ccc2c(c1)cc(C(=O)NCCC(O)(C(F)(F)F)C(F)(F)F)n2Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 5-cyano-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The InChIKey is PKSCSZVPUVSFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F9N3O3/c24-21(25,26)20(37,22(27,28)29)6-7-34-19(36)18-10-15-8-13(11-33)4-5-17(15)35(18)12-14-2-1-3-16(9-14)38-23(30,31)32/h1-5,8-10,37H,6-7,12H2,(H,34,36).
What are the key properties of 5-cyano-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
5-cyano-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide has a molecular weight of 553.38 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide is sourced from PubChem (CID 54582132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).