benzyl-[[5-[3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]methyl]carbamic acid

C35H29F3N6O4 — CID 118107329

IUPACbenzyl-[[5-[3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]methyl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)Cc1ncc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)o1
InChIInChI=1S/C35H29F3N6O4/c36-35(37,38)25-10-4-8-23(16-25)28-12-13-29-32(41-28)44(27-14-15-42(29)20-27)33(45)40-26-11-5-9-24(17-26)30-18-39-31(48-30)21-43(34(46)47)19-22-6-2-1-3-7-22/h1-13,16-18,27H,14-15,19-21H2,(H,40,45)(H,46,47)/t27-/m0/s1
InChIKeyFMULNGZLEHFHPU-MHZLTWQESA-N
MW654.65 g/mol
LogP7.73
Rot. Bonds7

About benzyl-[[5-[3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]methyl]carbamic acid

benzyl-[[5-[3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]methyl]carbamic acid (PubChem CID 118107329) has the molecular formula C35H29F3N6O4 and a molecular weight of 654.65 g/mol. Its IUPAC name is benzyl-[[5-[3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[[5-[3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]methyl]carbamic acid
PubChem CID118107329
Molecular FormulaC35H29F3N6O4
Molecular Weight654.65 g/mol
Exact Mass654.22
IUPAC Namebenzyl-[[5-[3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]methyl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)Cc1ncc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)o1
InChIInChI=1S/C35H29F3N6O4/c36-35(37,38)25-10-4-8-23(16-25)28-12-13-29-32(41-28)44(27-14-15-42(29)20-27)33(45)40-26-11-5-9-24(17-26)30-18-39-31(48-30)21-43(34(46)47)19-22-6-2-1-3-7-22/h1-13,16-18,27H,14-15,19-21H2,(H,40,45)(H,46,47)/t27-/m0/s1
InChIKeyFMULNGZLEHFHPU-MHZLTWQESA-N
XLogP7.73
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.65
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl-[[5-[3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]methyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl-[[5-[3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]methyl]carbamic acid?
The IUPAC name of benzyl-[[5-[3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]methyl]carbamic acid (CID 118107329) is benzyl-[[5-[3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]methyl]carbamic acid.
What is the SMILES notation for benzyl-[[5-[3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]methyl]carbamic acid?
The canonical SMILES for benzyl-[[5-[3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]methyl]carbamic acid is O=C(O)N(Cc1ccccc1)Cc1ncc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)o1.
What is the InChIKey of benzyl-[[5-[3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]methyl]carbamic acid?
The InChIKey is FMULNGZLEHFHPU-MHZLTWQESA-N. The full InChI is InChI=1S/C35H29F3N6O4/c36-35(37,38)25-10-4-8-23(16-25)28-12-13-29-32(41-28)44(27-14-15-42(29)20-27)33(45)40-26-11-5-9-24(17-26)30-18-39-31(48-30)21-43(34(46)47)19-22-6-2-1-3-7-22/h1-13,16-18,27H,14-15,19-21H2,(H,40,45)(H,46,47)/t27-/m0/s1.
What are the key properties of benzyl-[[5-[3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]methyl]carbamic acid?
benzyl-[[5-[3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]methyl]carbamic acid has a molecular weight of 654.65 g/mol, XLogP of 7.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[5-[3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]methyl]carbamic acid is sourced from PubChem (CID 118107329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).