methyl N-[[(3R,11S)-11-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]carbamate;trifluoromethyl acetate

C32H33Cl2F3N8O6 — CID 137379251

IUPACmethyl N-[[(3R,11S)-11-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]carbamate;trifluoromethyl acetate
SMILESCC(=O)OC(F)(F)F.COC(=O)NC[C@H]1Nc2cccc(c2)[C@@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)CCCCCNC1=O
InChIInChI=1S/C29H30Cl2N8O4.C3H3F3O2/c1-43-29(42)33-15-23-28(41)32-11-4-2-3-8-24(18-6-5-7-20(12-18)35-23)38-17-34-22(14-27(38)40)21-13-19(30)9-10-25(21)39-16-26(31)36-37-39;1-2(7)8-3(4,5)6/h5-7,9-10,12-14,16-17,23-24,35H,2-4,8,11,15H2,1H3,(H,32,41)(H,33,42);1H3/t23-,24+;/m1./s1
InChIKeyDWATVTJOKOZBHE-ITNPDYSASA-N
MW753.57 g/mol
LogP5.28
Rot. Bonds5

About methyl N-[[(3R,11S)-11-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]carbamate;trifluoromethyl acetate

methyl N-[[(3R,11S)-11-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]carbamate;trifluoromethyl acetate (PubChem CID 137379251) has the molecular formula C32H33Cl2F3N8O6 and a molecular weight of 753.57 g/mol. Its IUPAC name is methyl N-[[(3R,11S)-11-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]carbamate;trifluoromethyl acetate.

Molecular Properties

Compound Namemethyl N-[[(3R,11S)-11-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]carbamate;trifluoromethyl acetate
PubChem CID137379251
Molecular FormulaC32H33Cl2F3N8O6
Molecular Weight753.57 g/mol
Exact Mass752.19
IUPAC Namemethyl N-[[(3R,11S)-11-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]carbamate;trifluoromethyl acetate
SMILESCC(=O)OC(F)(F)F.COC(=O)NC[C@H]1Nc2cccc(c2)[C@@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)CCCCCNC1=O
InChIInChI=1S/C29H30Cl2N8O4.C3H3F3O2/c1-43-29(42)33-15-23-28(41)32-11-4-2-3-8-24(18-6-5-7-20(12-18)35-23)38-17-34-22(14-27(38)40)21-13-19(30)9-10-25(21)39-16-26(31)36-37-39;1-2(7)8-3(4,5)6/h5-7,9-10,12-14,16-17,23-24,35H,2-4,8,11,15H2,1H3,(H,32,41)(H,33,42);1H3/t23-,24+;/m1./s1
InChIKeyDWATVTJOKOZBHE-ITNPDYSASA-N
XLogP5.28
TPSA171.36 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.57
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze methyl N-[[(3R,11S)-11-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]carbamate;trifluoromethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[(3R,11S)-11-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]carbamate;trifluoromethyl acetate?
The IUPAC name of methyl N-[[(3R,11S)-11-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]carbamate;trifluoromethyl acetate (CID 137379251) is methyl N-[[(3R,11S)-11-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]carbamate;trifluoromethyl acetate.
What is the SMILES notation for methyl N-[[(3R,11S)-11-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]carbamate;trifluoromethyl acetate?
The canonical SMILES for methyl N-[[(3R,11S)-11-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]carbamate;trifluoromethyl acetate is CC(=O)OC(F)(F)F.COC(=O)NC[C@H]1Nc2cccc(c2)[C@@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)CCCCCNC1=O.
What is the InChIKey of methyl N-[[(3R,11S)-11-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]carbamate;trifluoromethyl acetate?
The InChIKey is DWATVTJOKOZBHE-ITNPDYSASA-N. The full InChI is InChI=1S/C29H30Cl2N8O4.C3H3F3O2/c1-43-29(42)33-15-23-28(41)32-11-4-2-3-8-24(18-6-5-7-20(12-18)35-23)38-17-34-22(14-27(38)40)21-13-19(30)9-10-25(21)39-16-26(31)36-37-39;1-2(7)8-3(4,5)6/h5-7,9-10,12-14,16-17,23-24,35H,2-4,8,11,15H2,1H3,(H,32,41)(H,33,42);1H3/t23-,24+;/m1./s1.
What are the key properties of methyl N-[[(3R,11S)-11-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]carbamate;trifluoromethyl acetate?
methyl N-[[(3R,11S)-11-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]carbamate;trifluoromethyl acetate has a molecular weight of 753.57 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(3R,11S)-11-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]carbamate;trifluoromethyl acetate is sourced from PubChem (CID 137379251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).