propan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate

C31H32F3N3O4S — CID 59426322

IUPACpropan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2c(-c3nc(C(F)(F)F)cs3)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1
InChIInChI=1S/C31H32F3N3O4S/c1-18(2)40-30(38)35-20-8-6-19(7-9-20)28-27(29-36-26(17-42-29)31(32,33)34)24-11-10-23(41-22-12-14-39-15-13-22)16-25(24)37(28)21-4-3-5-21/h6-11,16-18,21-22H,3-5,12-15H2,1-2H3,(H,35,38)
InChIKeyLTXPPJQPKATVRZ-UHFFFAOYSA-N
MW599.68 g/mol
LogP8.69
Rot. Bonds7

About propan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate

propan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate (PubChem CID 59426322) has the molecular formula C31H32F3N3O4S and a molecular weight of 599.68 g/mol. Its IUPAC name is propan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate
PubChem CID59426322
Molecular FormulaC31H32F3N3O4S
Molecular Weight599.68 g/mol
Exact Mass599.21
IUPAC Namepropan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2c(-c3nc(C(F)(F)F)cs3)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1
InChIInChI=1S/C31H32F3N3O4S/c1-18(2)40-30(38)35-20-8-6-19(7-9-20)28-27(29-36-26(17-42-29)31(32,33)34)24-11-10-23(41-22-12-14-39-15-13-22)16-25(24)37(28)21-4-3-5-21/h6-11,16-18,21-22H,3-5,12-15H2,1-2H3,(H,35,38)
InChIKeyLTXPPJQPKATVRZ-UHFFFAOYSA-N
XLogP8.69
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.68
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate (CID 59426322) is propan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2c(-c3nc(C(F)(F)F)cs3)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1.
What is the InChIKey of propan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate?
The InChIKey is LTXPPJQPKATVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O4S/c1-18(2)40-30(38)35-20-8-6-19(7-9-20)28-27(29-36-26(17-42-29)31(32,33)34)24-11-10-23(41-22-12-14-39-15-13-22)16-25(24)37(28)21-4-3-5-21/h6-11,16-18,21-22H,3-5,12-15H2,1-2H3,(H,35,38).
What are the key properties of propan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate?
propan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate has a molecular weight of 599.68 g/mol, XLogP of 8.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59426322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).