(9S)-N-[3-[2-[(phenacylamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C35H29F3N6O3 — CID 118124630

IUPAC(9S)-N-[3-[2-[(phenacylamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(CNCc1ncc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)o1)c1ccccc1
InChIInChI=1S/C35H29F3N6O3/c36-35(37,38)25-10-4-8-23(16-25)28-12-13-29-33(42-28)44(27-14-15-43(29)21-27)34(46)41-26-11-5-9-24(17-26)31-19-40-32(47-31)20-39-18-30(45)22-6-2-1-3-7-22/h1-13,16-17,19,27,39H,14-15,18,20-21H2,(H,41,46)/t27-/m0/s1
InChIKeyKUXYCFOZIKPVHM-MHZLTWQESA-N
MW638.65 g/mol
LogP7.03
Rot. Bonds8

About (9S)-N-[3-[2-[(phenacylamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-[3-[2-[(phenacylamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118124630) has the molecular formula C35H29F3N6O3 and a molecular weight of 638.65 g/mol. Its IUPAC name is (9S)-N-[3-[2-[(phenacylamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[3-[2-[(phenacylamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118124630
Molecular FormulaC35H29F3N6O3
Molecular Weight638.65 g/mol
Exact Mass638.23
IUPAC Name(9S)-N-[3-[2-[(phenacylamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(CNCc1ncc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)o1)c1ccccc1
InChIInChI=1S/C35H29F3N6O3/c36-35(37,38)25-10-4-8-23(16-25)28-12-13-29-33(42-28)44(27-14-15-43(29)21-27)34(46)41-26-11-5-9-24(17-26)31-19-40-32(47-31)20-39-18-30(45)22-6-2-1-3-7-22/h1-13,16-17,19,27,39H,14-15,18,20-21H2,(H,41,46)/t27-/m0/s1
InChIKeyKUXYCFOZIKPVHM-MHZLTWQESA-N
XLogP7.03
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.65
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (9S)-N-[3-[2-[(phenacylamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-[3-[2-[(phenacylamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-[3-[2-[(phenacylamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118124630) is (9S)-N-[3-[2-[(phenacylamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-[3-[2-[(phenacylamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[3-[2-[(phenacylamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(CNCc1ncc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)o1)c1ccccc1.
What is the InChIKey of (9S)-N-[3-[2-[(phenacylamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is KUXYCFOZIKPVHM-MHZLTWQESA-N. The full InChI is InChI=1S/C35H29F3N6O3/c36-35(37,38)25-10-4-8-23(16-25)28-12-13-29-33(42-28)44(27-14-15-43(29)21-27)34(46)41-26-11-5-9-24(17-26)31-19-40-32(47-31)20-39-18-30(45)22-6-2-1-3-7-22/h1-13,16-17,19,27,39H,14-15,18,20-21H2,(H,41,46)/t27-/m0/s1.
What are the key properties of (9S)-N-[3-[2-[(phenacylamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[3-[2-[(phenacylamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 638.65 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[3-[2-[(phenacylamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118124630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).