1-cyclobutyl-2-[4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile

C28H27F3N4O3S — CID 59426121

IUPAC1-cyclobutyl-2-[4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
SMILESN#Cc1c(-c2ccc(NC3=NC(O)(C(F)(F)F)CS3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12
InChIInChI=1S/C28H27F3N4O3S/c29-28(30,31)27(36)16-39-26(34-27)33-18-6-4-17(5-7-18)25-23(15-32)22-9-8-21(38-20-10-12-37-13-11-20)14-24(22)35(25)19-2-1-3-19/h4-9,14,19-20,36H,1-3,10-13,16H2,(H,33,34)
InChIKeyNZHBVQBIOYGGLH-UHFFFAOYSA-N
MW556.61 g/mol
LogP6.23
Rot. Bonds5

About 1-cyclobutyl-2-[4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile

1-cyclobutyl-2-[4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile (PubChem CID 59426121) has the molecular formula C28H27F3N4O3S and a molecular weight of 556.61 g/mol. Its IUPAC name is 1-cyclobutyl-2-[4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclobutyl-2-[4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
PubChem CID59426121
Molecular FormulaC28H27F3N4O3S
Molecular Weight556.61 g/mol
Exact Mass556.18
IUPAC Name1-cyclobutyl-2-[4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
SMILESN#Cc1c(-c2ccc(NC3=NC(O)(C(F)(F)F)CS3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12
InChIInChI=1S/C28H27F3N4O3S/c29-28(30,31)27(36)16-39-26(34-27)33-18-6-4-17(5-7-18)25-23(15-32)22-9-8-21(38-20-10-12-37-13-11-20)14-24(22)35(25)19-2-1-3-19/h4-9,14,19-20,36H,1-3,10-13,16H2,(H,33,34)
InChIKeyNZHBVQBIOYGGLH-UHFFFAOYSA-N
XLogP6.23
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-[4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile?
The IUPAC name of 1-cyclobutyl-2-[4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile (CID 59426121) is 1-cyclobutyl-2-[4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile.
What is the SMILES notation for 1-cyclobutyl-2-[4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile?
The canonical SMILES for 1-cyclobutyl-2-[4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile is N#Cc1c(-c2ccc(NC3=NC(O)(C(F)(F)F)CS3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12.
What is the InChIKey of 1-cyclobutyl-2-[4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile?
The InChIKey is NZHBVQBIOYGGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3S/c29-28(30,31)27(36)16-39-26(34-27)33-18-6-4-17(5-7-18)25-23(15-32)22-9-8-21(38-20-10-12-37-13-11-20)14-24(22)35(25)19-2-1-3-19/h4-9,14,19-20,36H,1-3,10-13,16H2,(H,33,34).
What are the key properties of 1-cyclobutyl-2-[4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile?
1-cyclobutyl-2-[4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile has a molecular weight of 556.61 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-[4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile is sourced from PubChem (CID 59426121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).