tert-butyl N-[3-methyl-1-oxo-1-[2-[[3-oxo-3-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propyl]-[(2,4,5-trifluorophenyl)methyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

C32H40F6N6O5 — CID 87405012

IUPACtert-butyl N-[3-methyl-1-oxo-1-[2-[[3-oxo-3-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propyl]-[(2,4,5-trifluorophenyl)methyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)N(CCC(=O)C1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C32H40F6N6O5/c1-17(2)26(39-30(48)49-31(3,4)5)28(47)43-10-6-7-23(43)27(46)42(16-19-13-21(34)22(35)15-20(19)33)11-9-24(45)18-8-12-44-25(14-18)40-41-29(44)32(36,37)38/h13,15,17-18,23,26H,6-12,14,16H2,1-5H3,(H,39,48)
InChIKeyKLBORIKKVUDWDU-UHFFFAOYSA-N
MW702.70 g/mol
LogP4.80
Rot. Bonds10

About tert-butyl N-[3-methyl-1-oxo-1-[2-[[3-oxo-3-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propyl]-[(2,4,5-trifluorophenyl)methyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

tert-butyl N-[3-methyl-1-oxo-1-[2-[[3-oxo-3-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propyl]-[(2,4,5-trifluorophenyl)methyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 87405012) has the molecular formula C32H40F6N6O5 and a molecular weight of 702.70 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-oxo-1-[2-[[3-oxo-3-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propyl]-[(2,4,5-trifluorophenyl)methyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-1-oxo-1-[2-[[3-oxo-3-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propyl]-[(2,4,5-trifluorophenyl)methyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID87405012
Molecular FormulaC32H40F6N6O5
Molecular Weight702.70 g/mol
Exact Mass702.30
IUPAC Nametert-butyl N-[3-methyl-1-oxo-1-[2-[[3-oxo-3-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propyl]-[(2,4,5-trifluorophenyl)methyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)N(CCC(=O)C1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C32H40F6N6O5/c1-17(2)26(39-30(48)49-31(3,4)5)28(47)43-10-6-7-23(43)27(46)42(16-19-13-21(34)22(35)15-20(19)33)11-9-24(45)18-8-12-44-25(14-18)40-41-29(44)32(36,37)38/h13,15,17-18,23,26H,6-12,14,16H2,1-5H3,(H,39,48)
InChIKeyKLBORIKKVUDWDU-UHFFFAOYSA-N
XLogP4.80
TPSA126.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.70
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-methyl-1-oxo-1-[2-[[3-oxo-3-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propyl]-[(2,4,5-trifluorophenyl)methyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-oxo-1-[2-[[3-oxo-3-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propyl]-[(2,4,5-trifluorophenyl)methyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-1-oxo-1-[2-[[3-oxo-3-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propyl]-[(2,4,5-trifluorophenyl)methyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 87405012) is tert-butyl N-[3-methyl-1-oxo-1-[2-[[3-oxo-3-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propyl]-[(2,4,5-trifluorophenyl)methyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-1-oxo-1-[2-[[3-oxo-3-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propyl]-[(2,4,5-trifluorophenyl)methyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-1-oxo-1-[2-[[3-oxo-3-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propyl]-[(2,4,5-trifluorophenyl)methyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)N(CCC(=O)C1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl N-[3-methyl-1-oxo-1-[2-[[3-oxo-3-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propyl]-[(2,4,5-trifluorophenyl)methyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is KLBORIKKVUDWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F6N6O5/c1-17(2)26(39-30(48)49-31(3,4)5)28(47)43-10-6-7-23(43)27(46)42(16-19-13-21(34)22(35)15-20(19)33)11-9-24(45)18-8-12-44-25(14-18)40-41-29(44)32(36,37)38/h13,15,17-18,23,26H,6-12,14,16H2,1-5H3,(H,39,48).
What are the key properties of tert-butyl N-[3-methyl-1-oxo-1-[2-[[3-oxo-3-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propyl]-[(2,4,5-trifluorophenyl)methyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
tert-butyl N-[3-methyl-1-oxo-1-[2-[[3-oxo-3-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propyl]-[(2,4,5-trifluorophenyl)methyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 702.70 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-1-oxo-1-[2-[[3-oxo-3-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propyl]-[(2,4,5-trifluorophenyl)methyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 87405012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).