5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-(1,2-dihydroxy-4,5,5-trimethylcyclohexyl)ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide

C38H47N5O7 — CID 137119436

IUPAC5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-(1,2-dihydroxy-4,5,5-trimethylcyclohexyl)ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(C(=O)NCCC3(O)CC(C)(C)C(C)CC3O)cc2)cc1
InChIInChI=1S/C38H47N5O7/c1-7-39-36(48)34-42-41-33(29-19-28(22(2)3)30(44)20-31(29)45)43(34)25-10-14-27(15-11-25)50-26-12-8-24(9-13-26)35(47)40-17-16-38(49)21-37(5,6)23(4)18-32(38)46/h8-15,19-20,22-23,32,44-46,49H,7,16-18,21H2,1-6H3,(H,39,48)(H,40,47)
InChIKeyUWFWWNYKTYDMSX-UHFFFAOYSA-N
MW685.82 g/mol
LogP5.68
Rot. Bonds11

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-(1,2-dihydroxy-4,5,5-trimethylcyclohexyl)ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-(1,2-dihydroxy-4,5,5-trimethylcyclohexyl)ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide (PubChem CID 137119436) has the molecular formula C38H47N5O7 and a molecular weight of 685.82 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-(1,2-dihydroxy-4,5,5-trimethylcyclohexyl)ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-(1,2-dihydroxy-4,5,5-trimethylcyclohexyl)ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide
PubChem CID137119436
Molecular FormulaC38H47N5O7
Molecular Weight685.82 g/mol
Exact Mass685.35
IUPAC Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-(1,2-dihydroxy-4,5,5-trimethylcyclohexyl)ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(C(=O)NCCC3(O)CC(C)(C)C(C)CC3O)cc2)cc1
InChIInChI=1S/C38H47N5O7/c1-7-39-36(48)34-42-41-33(29-19-28(22(2)3)30(44)20-31(29)45)43(34)25-10-14-27(15-11-25)50-26-12-8-24(9-13-26)35(47)40-17-16-38(49)21-37(5,6)23(4)18-32(38)46/h8-15,19-20,22-23,32,44-46,49H,7,16-18,21H2,1-6H3,(H,39,48)(H,40,47)
InChIKeyUWFWWNYKTYDMSX-UHFFFAOYSA-N
XLogP5.68
TPSA179.06 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.82
LogP ≤ 55.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[(2S)-1-[[(1R)-1-[(1S,2R,6S,8S)-2-[2-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]amino]ethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 137529656
5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
CID 136123071
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidine-4-carboxamide
CID 136962850
4-[4-[4-[[1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
CID 137052299
[4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methylphenyl] N-[1-[(2S,4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 137060393
N-[1-[(2S,4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidine-4-carboxamide
CID 137060395
4-[4-[4-[[1-[[1-(3,3-difluoro-5-formyloxolan-2-yl)-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
CID 137093325
N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidine-4-carboxamide
CID 137126592
4-[4-[4-[[1-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
CID 137131959
4-[4-[4-[[(2S)-1-[[1-[(2R,4R,5S)-3,3-difluoro-4-(hydroxyamino)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
CID 137132965
4-[4-[4-[[(2S)-1-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
CID 137132989
N-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2,2-difluoroethyl]-2-oxopyrimidin-4-yl]-1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidine-4-carboxamide
CID 137158406

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-(1,2-dihydroxy-4,5,5-trimethylcyclohexyl)ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-(1,2-dihydroxy-4,5,5-trimethylcyclohexyl)ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide (CID 137119436) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-(1,2-dihydroxy-4,5,5-trimethylcyclohexyl)ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-(1,2-dihydroxy-4,5,5-trimethylcyclohexyl)ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-(1,2-dihydroxy-4,5,5-trimethylcyclohexyl)ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(C(=O)NCCC3(O)CC(C)(C)C(C)CC3O)cc2)cc1.
What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-(1,2-dihydroxy-4,5,5-trimethylcyclohexyl)ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide?
The InChIKey is UWFWWNYKTYDMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O7/c1-7-39-36(48)34-42-41-33(29-19-28(22(2)3)30(44)20-31(29)45)43(34)25-10-14-27(15-11-25)50-26-12-8-24(9-13-26)35(47)40-17-16-38(49)21-37(5,6)23(4)18-32(38)46/h8-15,19-20,22-23,32,44-46,49H,7,16-18,21H2,1-6H3,(H,39,48)(H,40,47).
What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-(1,2-dihydroxy-4,5,5-trimethylcyclohexyl)ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide?
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-(1,2-dihydroxy-4,5,5-trimethylcyclohexyl)ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 685.82 g/mol, XLogP of 5.68, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-(1,2-dihydroxy-4,5,5-trimethylcyclohexyl)ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 137119436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).