benzyl (3'R,12S)-13-methyl-3'-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2,11-dioxo-6-(trifluoromethyl)spiro[1,3,10-triazatricyclo[6.5.1.04,14]tetradeca-4,6,8(14)-triene-12,1'-cyclopentane]-3-carboxylate

C32H32F6N4O6 — CID 147544224

IUPACbenzyl (3'R,12S)-13-methyl-3'-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2,11-dioxo-6-(trifluoromethyl)spiro[1,3,10-triazatricyclo[6.5.1.04,14]tetradeca-4,6,8(14)-triene-12,1'-cyclopentane]-3-carboxylate
SMILESCC1n2c(=O)n(C(=O)OCc3ccccc3)c3cc(C(F)(F)F)cc(c32)CNC(=O)[C@]12CC[C@@H](N(C(=O)C(F)(F)F)C1CCOCC1)C2
InChIInChI=1S/C32H32F6N4O6/c1-18-30(10-7-23(15-30)41(27(44)32(36,37)38)22-8-11-47-12-9-22)26(43)39-16-20-13-21(31(33,34)35)14-24-25(20)40(18)28(45)42(24)29(46)48-17-19-5-3-2-4-6-19/h2-6,13-14,18,22-23H,7-12,15-17H2,1H3,(H,39,43)/t18?,23-,30+/m1/s1
InChIKeyFPMVGKFOYGBODV-XDTVCZQLSA-N
MW682.62 g/mol
LogP5.31
Rot. Bonds4

About benzyl (3'R,12S)-13-methyl-3'-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2,11-dioxo-6-(trifluoromethyl)spiro[1,3,10-triazatricyclo[6.5.1.04,14]tetradeca-4,6,8(14)-triene-12,1'-cyclopentane]-3-carboxylate

benzyl (3'R,12S)-13-methyl-3'-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2,11-dioxo-6-(trifluoromethyl)spiro[1,3,10-triazatricyclo[6.5.1.04,14]tetradeca-4,6,8(14)-triene-12,1'-cyclopentane]-3-carboxylate (PubChem CID 147544224) has the molecular formula C32H32F6N4O6 and a molecular weight of 682.62 g/mol. Its IUPAC name is benzyl (3'R,12S)-13-methyl-3'-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2,11-dioxo-6-(trifluoromethyl)spiro[1,3,10-triazatricyclo[6.5.1.04,14]tetradeca-4,6,8(14)-triene-12,1'-cyclopentane]-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3'R,12S)-13-methyl-3'-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2,11-dioxo-6-(trifluoromethyl)spiro[1,3,10-triazatricyclo[6.5.1.04,14]tetradeca-4,6,8(14)-triene-12,1'-cyclopentane]-3-carboxylate
PubChem CID147544224
Molecular FormulaC32H32F6N4O6
Molecular Weight682.62 g/mol
Exact Mass682.22
IUPAC Namebenzyl (3'R,12S)-13-methyl-3'-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2,11-dioxo-6-(trifluoromethyl)spiro[1,3,10-triazatricyclo[6.5.1.04,14]tetradeca-4,6,8(14)-triene-12,1'-cyclopentane]-3-carboxylate
SMILESCC1n2c(=O)n(C(=O)OCc3ccccc3)c3cc(C(F)(F)F)cc(c32)CNC(=O)[C@]12CC[C@@H](N(C(=O)C(F)(F)F)C1CCOCC1)C2
InChIInChI=1S/C32H32F6N4O6/c1-18-30(10-7-23(15-30)41(27(44)32(36,37)38)22-8-11-47-12-9-22)26(43)39-16-20-13-21(31(33,34)35)14-24-25(20)40(18)28(45)42(24)29(46)48-17-19-5-3-2-4-6-19/h2-6,13-14,18,22-23H,7-12,15-17H2,1H3,(H,39,43)/t18?,23-,30+/m1/s1
InChIKeyFPMVGKFOYGBODV-XDTVCZQLSA-N
XLogP5.31
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.62
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl (3'R,12S)-13-methyl-3'-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2,11-dioxo-6-(trifluoromethyl)spiro[1,3,10-triazatricyclo[6.5.1.04,14]tetradeca-4,6,8(14)-triene-12,1'-cyclopentane]-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3'R,12S)-13-methyl-3'-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2,11-dioxo-6-(trifluoromethyl)spiro[1,3,10-triazatricyclo[6.5.1.04,14]tetradeca-4,6,8(14)-triene-12,1'-cyclopentane]-3-carboxylate?
The IUPAC name of benzyl (3'R,12S)-13-methyl-3'-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2,11-dioxo-6-(trifluoromethyl)spiro[1,3,10-triazatricyclo[6.5.1.04,14]tetradeca-4,6,8(14)-triene-12,1'-cyclopentane]-3-carboxylate (CID 147544224) is benzyl (3'R,12S)-13-methyl-3'-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2,11-dioxo-6-(trifluoromethyl)spiro[1,3,10-triazatricyclo[6.5.1.04,14]tetradeca-4,6,8(14)-triene-12,1'-cyclopentane]-3-carboxylate.
What is the SMILES notation for benzyl (3'R,12S)-13-methyl-3'-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2,11-dioxo-6-(trifluoromethyl)spiro[1,3,10-triazatricyclo[6.5.1.04,14]tetradeca-4,6,8(14)-triene-12,1'-cyclopentane]-3-carboxylate?
The canonical SMILES for benzyl (3'R,12S)-13-methyl-3'-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2,11-dioxo-6-(trifluoromethyl)spiro[1,3,10-triazatricyclo[6.5.1.04,14]tetradeca-4,6,8(14)-triene-12,1'-cyclopentane]-3-carboxylate is CC1n2c(=O)n(C(=O)OCc3ccccc3)c3cc(C(F)(F)F)cc(c32)CNC(=O)[C@]12CC[C@@H](N(C(=O)C(F)(F)F)C1CCOCC1)C2.
What is the InChIKey of benzyl (3'R,12S)-13-methyl-3'-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2,11-dioxo-6-(trifluoromethyl)spiro[1,3,10-triazatricyclo[6.5.1.04,14]tetradeca-4,6,8(14)-triene-12,1'-cyclopentane]-3-carboxylate?
The InChIKey is FPMVGKFOYGBODV-XDTVCZQLSA-N. The full InChI is InChI=1S/C32H32F6N4O6/c1-18-30(10-7-23(15-30)41(27(44)32(36,37)38)22-8-11-47-12-9-22)26(43)39-16-20-13-21(31(33,34)35)14-24-25(20)40(18)28(45)42(24)29(46)48-17-19-5-3-2-4-6-19/h2-6,13-14,18,22-23H,7-12,15-17H2,1H3,(H,39,43)/t18?,23-,30+/m1/s1.
What are the key properties of benzyl (3'R,12S)-13-methyl-3'-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2,11-dioxo-6-(trifluoromethyl)spiro[1,3,10-triazatricyclo[6.5.1.04,14]tetradeca-4,6,8(14)-triene-12,1'-cyclopentane]-3-carboxylate?
benzyl (3'R,12S)-13-methyl-3'-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2,11-dioxo-6-(trifluoromethyl)spiro[1,3,10-triazatricyclo[6.5.1.04,14]tetradeca-4,6,8(14)-triene-12,1'-cyclopentane]-3-carboxylate has a molecular weight of 682.62 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3'R,12S)-13-methyl-3'-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2,11-dioxo-6-(trifluoromethyl)spiro[1,3,10-triazatricyclo[6.5.1.04,14]tetradeca-4,6,8(14)-triene-12,1'-cyclopentane]-3-carboxylate is sourced from PubChem (CID 147544224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).