(10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-[7-(methoxymethoxy)-2,3-dihydrofuro[3,2-c]pyridine-6-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

C36H36ClF3N8O7 — CID 171513682

About (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-[7-(methoxymethoxy)-2,3-dihydrofuro[3,2-c]pyridine-6-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-[7-(methoxymethoxy)-2,3-dihydrofuro[3,2-c]pyridine-6-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 171513682) has the molecular formula C36H36ClF3N8O7 and a molecular weight of 785.18 g/mol. Its IUPAC name is (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-[7-(methoxymethoxy)-2,3-dihydrofuro[3,2-c]pyridine-6-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-[7-(methoxymethoxy)-2,3-dihydrofuro[3,2-c]pyridine-6-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: 171513682
• Molecular Formula: C36H36ClF3N8O7
• Molecular Weight: 785.18 g/mol
• Exact Mass: 784.23
• IUPAC Name: (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-[7-(methoxymethoxy)-2,3-dihydrofuro[3,2-c]pyridine-6-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: COCOc1c(C(=O)N2CCN(c3c4n(c5nc(C6=CCOCC6)nn5c3=O)[C@H](C(=O)Nc3ccc(C(F)(F)F)cc3Cl)C[C@@H]4C)CC2)ncc2c1OCC2
• InChI: InChI=1S/C36H36ClF3N8O7/c1-19-15-25(32(49)42-24-4-3-22(16-23(24)37)36(38,39)40)47-27(19)28(34(51)48-35(47)43-31(44-48)20-5-12-53-13-6-20)45-8-10-46(11-9-45)33(50)26-30(55-18-52-2)29-21(17-41-26)7-14-54-29/h3-5,16-17,19,25H,6-15,18H2,1-2H3,(H,42,49)/t19-,25-/m0/s1
• InChIKey: FVTQTELTSYTAIV-DFBJGRDBSA-N
• XLogP: 4.33
• TPSA: 154.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.18
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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-[7-(methoxymethoxy)-2,3-dihydrofuro[3,2-c]pyridine-6-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-[7-(methoxymethoxy)-2,3-dihydrofuro[3,2-c]pyridine-6-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 171513682) is (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-[7-(methoxymethoxy)-2,3-dihydrofuro[3,2-c]pyridine-6-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-[7-(methoxymethoxy)-2,3-dihydrofuro[3,2-c]pyridine-6-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-[7-(methoxymethoxy)-2,3-dihydrofuro[3,2-c]pyridine-6-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 COCOc1c(C(=O)N2CCN(c3c4n(c5nc(C6=CCOCC6)nn5c3=O)[C@H](C(=O)Nc3ccc(C(F)(F)F)cc3Cl)C[C@@H]4C)CC2)ncc2c1OCC2.

What is the InChIKey of (10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-[7-(methoxymethoxy)-2,3-dihydrofuro[3,2-c]pyridine-6-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 FVTQTELTSYTAIV-DFBJGRDBSA-N. The full InChI is InChI=1S/C36H36ClF3N8O7/c1-19-15-25(32(49)42-24-4-3-22(16-23(24)37)36(38,39)40)47-27(19)28(34(51)48-35(47)43-31(44-48)20-5-12-53-13-6-20)45-8-10-46(11-9-45)33(50)26-30(55-18-52-2)29-21(17-41-26)7-14-54-29/h3-5,16-17,19,25H,6-15,18H2,1-2H3,(H,42,49)/t19-,25-/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-[7-(methoxymethoxy)-2,3-dihydrofuro[3,2-c]pyridine-6-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-[7-(methoxymethoxy)-2,3-dihydrofuro[3,2-c]pyridine-6-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 785.18 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 13 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-[7-(methoxymethoxy)-2,3-dihydrofuro[3,2-c]pyridine-6-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 171513682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).