1-O-tert-butyl 4-O-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl] 2,2-dimethylbutanedioate

C32H31ClF8N6O5 — CID 155592226

IUPAC1-O-tert-butyl 4-O-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl] 2,2-dimethylbutanedioate
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)N(COC(=O)CC(C)(C)C(=O)OC(C)(C)C)C3(C#N)CC3)c2)cn1
InChIInChI=1S/C32H31ClF8N6O5/c1-27(2,3)52-26(50)28(4,5)12-21(48)51-16-46(29(15-42)9-10-29)25(49)19-11-17(7-8-20(19)33)18-13-43-47(14-18)24-22(31(36,37)38)23(44-45(24)6)30(34,35)32(39,40)41/h7-8,11,13-14H,9-10,12,16H2,1-6H3
InChIKeyGUILOHGUARRTCY-UHFFFAOYSA-N
MW767.07 g/mol
LogP7.36
Rot. Bonds10

About 1-O-tert-butyl 4-O-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl] 2,2-dimethylbutanedioate

1-O-tert-butyl 4-O-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl] 2,2-dimethylbutanedioate (PubChem CID 155592226) has the molecular formula C32H31ClF8N6O5 and a molecular weight of 767.07 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl] 2,2-dimethylbutanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl] 2,2-dimethylbutanedioate
PubChem CID155592226
Molecular FormulaC32H31ClF8N6O5
Molecular Weight767.07 g/mol
Exact Mass766.19
IUPAC Name1-O-tert-butyl 4-O-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl] 2,2-dimethylbutanedioate
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)N(COC(=O)CC(C)(C)C(=O)OC(C)(C)C)C3(C#N)CC3)c2)cn1
InChIInChI=1S/C32H31ClF8N6O5/c1-27(2,3)52-26(50)28(4,5)12-21(48)51-16-46(29(15-42)9-10-29)25(49)19-11-17(7-8-20(19)33)18-13-43-47(14-18)24-22(31(36,37)38)23(44-45(24)6)30(34,35)32(39,40)41/h7-8,11,13-14H,9-10,12,16H2,1-6H3
InChIKeyGUILOHGUARRTCY-UHFFFAOYSA-N
XLogP7.36
TPSA132.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.07
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 4-O-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl] 2,2-dimethylbutanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl] 2,2-dimethylbutanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl] 2,2-dimethylbutanedioate (CID 155592226) is 1-O-tert-butyl 4-O-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl] 2,2-dimethylbutanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl] 2,2-dimethylbutanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl] 2,2-dimethylbutanedioate is Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)N(COC(=O)CC(C)(C)C(=O)OC(C)(C)C)C3(C#N)CC3)c2)cn1.
What is the InChIKey of 1-O-tert-butyl 4-O-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl] 2,2-dimethylbutanedioate?
The InChIKey is GUILOHGUARRTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF8N6O5/c1-27(2,3)52-26(50)28(4,5)12-21(48)51-16-46(29(15-42)9-10-29)25(49)19-11-17(7-8-20(19)33)18-13-43-47(14-18)24-22(31(36,37)38)23(44-45(24)6)30(34,35)32(39,40)41/h7-8,11,13-14H,9-10,12,16H2,1-6H3.
What are the key properties of 1-O-tert-butyl 4-O-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl] 2,2-dimethylbutanedioate?
1-O-tert-butyl 4-O-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl] 2,2-dimethylbutanedioate has a molecular weight of 767.07 g/mol, XLogP of 7.36, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl] 2,2-dimethylbutanedioate is sourced from PubChem (CID 155592226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).