(6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,6-dimethyl-2-phenyl-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one

C34H31ClF3N7O2 — CID 126508450

About (6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,6-dimethyl-2-phenyl-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one

(6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,6-dimethyl-2-phenyl-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one (PubChem CID 126508450) has the molecular formula C34H31ClF3N7O2 and a molecular weight of 662.12 g/mol. Its IUPAC name is (6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,6-dimethyl-2-phenyl-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one.

Molecular Properties

• Compound Name: (6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,6-dimethyl-2-phenyl-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one
• PubChem CID: 126508450
• Molecular Formula: C34H31ClF3N7O2
• Molecular Weight: 662.12 g/mol
• Exact Mass: 661.22
• IUPAC Name: (6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,6-dimethyl-2-phenyl-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one
• SMILES: C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cc(ccn2)C(C)(c2ccccc2)CNC1=O
• InChI: InChI=1S/C34H31ClF3N7O2/c1-21-7-6-10-29(27-15-23(13-14-39-27)33(2,19-40-32(21)47)22-8-4-3-5-9-22)44-20-41-26(17-31(44)46)25-16-24(35)11-12-28(25)45-18-30(42-43-45)34(36,37)38/h3-5,8-9,11-18,20-21,29H,6-7,10,19H2,1-2H3,(H,40,47)/t21-,29+,33?/m1/s1
• InChIKey: OVFNWLZRVKZOPM-XWVZZMIQSA-N
• XLogP: 6.39
• TPSA: 107.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.12
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,6-dimethyl-2-phenyl-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one?

The IUPAC name of (6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,6-dimethyl-2-phenyl-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one (CID 126508450) is (6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,6-dimethyl-2-phenyl-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one.

What is the SMILES notation for (6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,6-dimethyl-2-phenyl-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one?

The canonical SMILES for (6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,6-dimethyl-2-phenyl-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one is C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cc(ccn2)C(C)(c2ccccc2)CNC1=O.

What is the InChIKey of (6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,6-dimethyl-2-phenyl-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one?

The InChIKey is OVFNWLZRVKZOPM-XWVZZMIQSA-N. The full InChI is InChI=1S/C34H31ClF3N7O2/c1-21-7-6-10-29(27-15-23(13-14-39-27)33(2,19-40-32(21)47)22-8-4-3-5-9-22)44-20-41-26(17-31(44)46)25-16-24(35)11-12-28(25)45-18-30(42-43-45)34(36,37)38/h3-5,8-9,11-18,20-21,29H,6-7,10,19H2,1-2H3,(H,40,47)/t21-,29+,33?/m1/s1.

What are the key properties of (6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,6-dimethyl-2-phenyl-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one?

(6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,6-dimethyl-2-phenyl-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one has a molecular weight of 662.12 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,6-dimethyl-2-phenyl-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one is sourced from PubChem (CID 126508450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).