13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-3-phenyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C34H27ClF3N9O2 — CID 123200889

About 13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-3-phenyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-3-phenyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 123200889) has the molecular formula C34H27ClF3N9O2 and a molecular weight of 686.10 g/mol. Its IUPAC name is 13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-3-phenyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

• Compound Name: 13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-3-phenyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
• PubChem CID: 123200889
• Molecular Formula: C34H27ClF3N9O2
• Molecular Weight: 686.10 g/mol
• Exact Mass: 685.19
• IUPAC Name: 13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-3-phenyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
• SMILES: CC1CCCC(n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2-c2ccccc2)NC1=O
• InChI: InChI=1S/C34H27ClF3N9O2/c1-20-6-5-9-29(26-14-21(12-13-39-26)32-27(42-33(20)49)17-41-47(32)23-7-3-2-4-8-23)45-19-40-25(16-31(45)48)24-15-22(35)10-11-28(24)46-18-30(43-44-46)34(36,37)38/h2-4,7-8,10-20,29H,5-6,9H2,1H3,(H,42,49)
• InChIKey: YXKAKALWAOPCCQ-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 125.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.10
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-3-phenyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

The IUPAC name of 13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-3-phenyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 123200889) is 13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-3-phenyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

What is the SMILES notation for 13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-3-phenyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

The canonical SMILES for 13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-3-phenyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is CC1CCCC(n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2-c2ccccc2)NC1=O.

What is the InChIKey of 13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-3-phenyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

The InChIKey is YXKAKALWAOPCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClF3N9O2/c1-20-6-5-9-29(26-14-21(12-13-39-26)32-27(42-33(20)49)17-41-47(32)23-7-3-2-4-8-23)45-19-40-25(16-31(45)48)24-15-22(35)10-11-28(24)46-18-30(43-44-46)34(36,37)38/h2-4,7-8,10-20,29H,5-6,9H2,1H3,(H,42,49).

What are the key properties of 13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-3-phenyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-3-phenyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 686.10 g/mol, XLogP of 6.76, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-3-phenyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 123200889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).