(10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(4-fluoro-3-hydroxypyridine-2-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

C32H29ClF4N8O5 — CID 171513610

About (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(4-fluoro-3-hydroxypyridine-2-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

(10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(4-fluoro-3-hydroxypyridine-2-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 171513610) has the molecular formula C32H29ClF4N8O5 and a molecular weight of 717.08 g/mol. Its IUPAC name is (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(4-fluoro-3-hydroxypyridine-2-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: (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(4-fluoro-3-hydroxypyridine-2-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: 171513610
• Molecular Formula: C32H29ClF4N8O5
• Molecular Weight: 717.08 g/mol
• Exact Mass: 716.19
• IUPAC Name: (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(4-fluoro-3-hydroxypyridine-2-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: C[C@H]1C[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2Cl)n2c1c(N1CCN(C(=O)c3nccc(F)c3O)CC1)c(=O)n1nc(C3=CCOCC3)nc21
• InChI: InChI=1S/C32H29ClF4N8O5/c1-16-14-22(28(47)39-21-3-2-18(15-19(21)33)32(35,36)37)44-24(16)25(30(49)45-31(44)40-27(41-45)17-5-12-50-13-6-17)42-8-10-43(11-9-42)29(48)23-26(46)20(34)4-7-38-23/h2-5,7,15-16,22,46H,6,8-14H2,1H3,(H,39,47)/t16-,22-/m0/s1
• InChIKey: PDKRIZSTDUOLOJ-AOMKIAJQSA-N
• XLogP: 4.26
• TPSA: 147.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.08
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(4-fluoro-3-hydroxypyridine-2-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 (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(4-fluoro-3-hydroxypyridine-2-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 171513610) is (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(4-fluoro-3-hydroxypyridine-2-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 (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(4-fluoro-3-hydroxypyridine-2-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 (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(4-fluoro-3-hydroxypyridine-2-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 C[C@H]1C[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2Cl)n2c1c(N1CCN(C(=O)c3nccc(F)c3O)CC1)c(=O)n1nc(C3=CCOCC3)nc21.

What is the InChIKey of (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(4-fluoro-3-hydroxypyridine-2-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 PDKRIZSTDUOLOJ-AOMKIAJQSA-N. The full InChI is InChI=1S/C32H29ClF4N8O5/c1-16-14-22(28(47)39-21-3-2-18(15-19(21)33)32(35,36)37)44-24(16)25(30(49)45-31(44)40-27(41-45)17-5-12-50-13-6-17)42-8-10-43(11-9-42)29(48)23-26(46)20(34)4-7-38-23/h2-5,7,15-16,22,46H,6,8-14H2,1H3,(H,39,47)/t16-,22-/m0/s1.

What are the key properties of (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(4-fluoro-3-hydroxypyridine-2-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?

(10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(4-fluoro-3-hydroxypyridine-2-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 717.08 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(4-fluoro-3-hydroxypyridine-2-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 171513610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).