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

C33H40F4N6O6 — CID 158168743

IUPACtert-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
SMILESCC(C)(C)OC(=O)C[C@@H]1CCC[C@@H](C(=O)Nc2ccn(CCC(F)Cn3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nn3)c(=O)c2)C1
InChIInChI=1S/C33H40F4N6O6/c1-32(2,3)49-29(45)16-21-6-4-8-23(14-21)30(46)39-25-11-13-42(28(44)17-25)12-10-24(34)19-43-20-27(40-41-43)31(47)38-18-22-7-5-9-26(15-22)48-33(35,36)37/h5,7,9,11,13,15,17,20-21,23-24H,4,6,8,10,12,14,16,18-19H2,1-3H3,(H,38,47)(H,39,46)/t21-,23-,24?/m1/s1
InChIKeyFXEIWXMPLZDJFF-UMBAGBCYSA-N
MW692.71 g/mol
LogP5.17
Rot. Bonds13

About 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

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 (PubChem CID 158168743) has the molecular formula C33H40F4N6O6 and a molecular weight of 692.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158168743
Molecular FormulaC33H40F4N6O6
Molecular Weight692.71 g/mol
Exact Mass692.29
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)C[C@@H]1CCC[C@@H](C(=O)Nc2ccn(CCC(F)Cn3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nn3)c(=O)c2)C1
InChIInChI=1S/C33H40F4N6O6/c1-32(2,3)49-29(45)16-21-6-4-8-23(14-21)30(46)39-25-11-13-42(28(44)17-25)12-10-24(34)19-43-20-27(40-41-43)31(47)38-18-22-7-5-9-26(15-22)48-33(35,36)37/h5,7,9,11,13,15,17,20-21,23-24H,4,6,8,10,12,14,16,18-19H2,1-3H3,(H,38,47)(H,39,46)/t21-,23-,24?/m1/s1
InChIKeyFXEIWXMPLZDJFF-UMBAGBCYSA-N
XLogP5.17
TPSA146.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.71
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118646624
1-[4-[2-oxo-4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622128
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
1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118640398
tert-butyl 4-[2-[[1-[4-[4-(cyclopentylmethylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 118622342
2-[[1-[3,3-difluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoacetic acid
CID 118626149
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
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
2-[[3-fluoro-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-hydroxyacetic acid
CID 162574576
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)C[C@@H]1CCC[C@@H](C(=O)Nc2ccn(CCC(F)Cn3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nn3)c(=O)c2)C1.
What is the InChIKey of 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?
The InChIKey is FXEIWXMPLZDJFF-UMBAGBCYSA-N. The full InChI is InChI=1S/C33H40F4N6O6/c1-32(2,3)49-29(45)16-21-6-4-8-23(14-21)30(46)39-25-11-13-42(28(44)17-25)12-10-24(34)19-43-20-27(40-41-43)31(47)38-18-22-7-5-9-26(15-22)48-33(35,36)37/h5,7,9,11,13,15,17,20-21,23-24H,4,6,8,10,12,14,16,18-19H2,1-3H3,(H,38,47)(H,39,46)/t21-,23-,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 692.71 g/mol, XLogP of 5.17, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158168743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).