tert-butyl 4-[2-[[3-fluoro-1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperidine-1-carboxylate

C32H38F5N7O6 — CID 118622335

IUPACtert-butyl 4-[2-[[3-fluoro-1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)Nc2ccn(CC(F)CCn3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nn3)c(=O)c2F)CC1
InChIInChI=1S/C32H38F5N7O6/c1-31(2,3)50-30(48)42-11-7-20(8-12-42)16-26(45)39-24-10-13-43(29(47)27(24)34)18-22(33)9-14-44-19-25(40-41-44)28(46)38-17-21-5-4-6-23(15-21)49-32(35,36)37/h4-6,10,13,15,19-20,22H,7-9,11-12,14,16-18H2,1-3H3,(H,38,46)(H,39,45)
InChIKeyXNCFQCWENUUVDV-UHFFFAOYSA-N
MW711.69 g/mol
LogP4.81
Rot. Bonds12

About tert-butyl 4-[2-[[3-fluoro-1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[[3-fluoro-1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 118622335) has the molecular formula C32H38F5N7O6 and a molecular weight of 711.69 g/mol. Its IUPAC name is tert-butyl 4-[2-[[3-fluoro-1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[3-fluoro-1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID118622335
Molecular FormulaC32H38F5N7O6
Molecular Weight711.69 g/mol
Exact Mass711.28
IUPAC Nametert-butyl 4-[2-[[3-fluoro-1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)Nc2ccn(CC(F)CCn3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nn3)c(=O)c2F)CC1
InChIInChI=1S/C32H38F5N7O6/c1-31(2,3)50-30(48)42-11-7-20(8-12-42)16-26(45)39-24-10-13-43(29(47)27(24)34)18-22(33)9-14-44-19-25(40-41-44)28(46)38-17-21-5-4-6-23(15-21)49-32(35,36)37/h4-6,10,13,15,19-20,22H,7-9,11-12,14,16-18H2,1-3H3,(H,38,46)(H,39,45)
InChIKeyXNCFQCWENUUVDV-UHFFFAOYSA-N
XLogP4.81
TPSA149.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.69
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[2-[[3-fluoro-1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

1-[4-[4-[[2-(3-cyanopiperidin-1-yl)-2-oxoacetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622387
1-[4-[4-[(2-cyclopropylacetyl)amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118646594
tert-butyl 2-[(1R,3R)-3-[[1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]carbamoyl]cyclohexyl]acetate
CID 158168743
N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
CID 118653282
N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[3-fluoro-4-[[2-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoacetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide
CID 118638897
1-[2-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118646630
1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118640398
1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 118622281
N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 162124818
1-[2-fluoro-4-[4-[[(2S)-2-methoxy-2-phenylacetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622517
N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide
CID 146527470
1-[4-[2-oxo-4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622128

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[3-fluoro-1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[3-fluoro-1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperidine-1-carboxylate (CID 118622335) is tert-butyl 4-[2-[[3-fluoro-1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[3-fluoro-1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[3-fluoro-1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)Nc2ccn(CC(F)CCn3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nn3)c(=O)c2F)CC1.
What is the InChIKey of tert-butyl 4-[2-[[3-fluoro-1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is XNCFQCWENUUVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F5N7O6/c1-31(2,3)50-30(48)42-11-7-20(8-12-42)16-26(45)39-24-10-13-43(29(47)27(24)34)18-22(33)9-14-44-19-25(40-41-44)28(46)38-17-21-5-4-6-23(15-21)49-32(35,36)37/h4-6,10,13,15,19-20,22H,7-9,11-12,14,16-18H2,1-3H3,(H,38,46)(H,39,45).
What are the key properties of tert-butyl 4-[2-[[3-fluoro-1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[[3-fluoro-1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 711.69 g/mol, XLogP of 4.81, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[3-fluoro-1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 118622335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).