(10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide

C32H31ClF3N9O5 — CID 171513645

About (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide

(10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide (PubChem CID 171513645) has the molecular formula C32H31ClF3N9O5 and a molecular weight of 714.11 g/mol. Its IUPAC name is (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide.

Molecular Properties

• Compound Name: (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
• PubChem CID: 171513645
• Molecular Formula: C32H31ClF3N9O5
• Molecular Weight: 714.11 g/mol
• Exact Mass: 713.21
• IUPAC Name: (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
• SMILES: Cc1ncnc(C(=O)N2CCN(c3c4n(c5nc(C6=CCOCC6)nn5c3=O)[C@@H](C(=O)Nc3ccc(C(F)(F)F)cc3Cl)C[C@H]4C)CC2)c1O
• InChI: InChI=1S/C32H31ClF3N9O5/c1-16-13-22(28(47)39-21-4-3-19(14-20(21)33)32(34,35)36)44-24(16)25(30(49)45-31(44)40-27(41-45)18-5-11-50-12-6-18)42-7-9-43(10-8-42)29(48)23-26(46)17(2)37-15-38-23/h3-5,14-16,22,46H,6-13H2,1-2H3,(H,39,47)/t16-,22-/m1/s1
• InChIKey: HFBDUGGMEDJGJD-OPAMFIHVSA-N
• XLogP: 3.82
• TPSA: 160.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.11
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

The IUPAC name of (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide (CID 171513645) is (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide.

What is the SMILES notation for (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

The canonical SMILES for (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide is Cc1ncnc(C(=O)N2CCN(c3c4n(c5nc(C6=CCOCC6)nn5c3=O)[C@@H](C(=O)Nc3ccc(C(F)(F)F)cc3Cl)C[C@H]4C)CC2)c1O.

What is the InChIKey of (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

The InChIKey is HFBDUGGMEDJGJD-OPAMFIHVSA-N. The full InChI is InChI=1S/C32H31ClF3N9O5/c1-16-13-22(28(47)39-21-4-3-19(14-20(21)33)32(34,35)36)44-24(16)25(30(49)45-31(44)40-27(41-45)18-5-11-50-12-6-18)42-7-9-43(10-8-42)29(48)23-26(46)17(2)37-15-38-23/h3-5,14-16,22,46H,6-13H2,1-2H3,(H,39,47)/t16-,22-/m1/s1.

What are the key properties of (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

(10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide has a molecular weight of 714.11 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide is sourced from PubChem (CID 171513645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).