tert-butyl N-[[3-but-2-ynylsulfanyl-2-cyano-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate

C25H25F3N2O3S — CID 168905165

IUPACtert-butyl N-[[3-but-2-ynylsulfanyl-2-cyano-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate
SMILESCC#CCSc1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(CNC(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C25H25F3N2O3S/c1-6-7-12-34-22-16(2)20(17-8-10-19(11-9-17)32-25(26,27)28)13-18(21(22)14-29)15-30-23(31)33-24(3,4)5/h8-11,13H,12,15H2,1-5H3,(H,30,31)
InChIKeyMTQFNKBPPCAKOZ-UHFFFAOYSA-N
MW490.55 g/mol
LogP6.57
Rot. Bonds6

About tert-butyl N-[[3-but-2-ynylsulfanyl-2-cyano-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate

tert-butyl N-[[3-but-2-ynylsulfanyl-2-cyano-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate (PubChem CID 168905165) has the molecular formula C25H25F3N2O3S and a molecular weight of 490.55 g/mol. Its IUPAC name is tert-butyl N-[[3-but-2-ynylsulfanyl-2-cyano-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-but-2-ynylsulfanyl-2-cyano-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate
PubChem CID168905165
Molecular FormulaC25H25F3N2O3S
Molecular Weight490.55 g/mol
Exact Mass490.15
IUPAC Nametert-butyl N-[[3-but-2-ynylsulfanyl-2-cyano-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate
SMILESCC#CCSc1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(CNC(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C25H25F3N2O3S/c1-6-7-12-34-22-16(2)20(17-8-10-19(11-9-17)32-25(26,27)28)13-18(21(22)14-29)15-30-23(31)33-24(3,4)5/h8-11,13H,12,15H2,1-5H3,(H,30,31)
InChIKeyMTQFNKBPPCAKOZ-UHFFFAOYSA-N
XLogP6.57
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[3-but-2-ynylsulfanyl-2-cyano-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate
CID 129185814
tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate
CID 68755510
tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]carbamate
CID 168825643
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
tert-butyl N-[[4-(2-cyano-1-hydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 168825576
tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinolin-6-yl]methyl]carbamate
CID 168825420
tert-butyl N-[[8-(1,2-dihydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-7-yl]methyl]carbamate
CID 168825312
tert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 168825647
tert-butyl N-[[4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-2-phenylmethoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate
CID 168905080
N-[[2-cyano-3-ethyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
CID 168905481
tert-butyl N-[[7-(N'-hydroxycarbamimidoyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-6-yl]methyl]carbamate
CID 174081635
N-[[5-cyano-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]prop-2-enamide
CID 168904929

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-but-2-ynylsulfanyl-2-cyano-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-but-2-ynylsulfanyl-2-cyano-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate (CID 168905165) is tert-butyl N-[[3-but-2-ynylsulfanyl-2-cyano-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-but-2-ynylsulfanyl-2-cyano-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-but-2-ynylsulfanyl-2-cyano-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate is CC#CCSc1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(CNC(=O)OC(C)(C)C)c1C#N.
What is the InChIKey of tert-butyl N-[[3-but-2-ynylsulfanyl-2-cyano-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate?
The InChIKey is MTQFNKBPPCAKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O3S/c1-6-7-12-34-22-16(2)20(17-8-10-19(11-9-17)32-25(26,27)28)13-18(21(22)14-29)15-30-23(31)33-24(3,4)5/h8-11,13H,12,15H2,1-5H3,(H,30,31).
What are the key properties of tert-butyl N-[[3-but-2-ynylsulfanyl-2-cyano-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-but-2-ynylsulfanyl-2-cyano-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate has a molecular weight of 490.55 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-but-2-ynylsulfanyl-2-cyano-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 168905165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).