N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide

C22H20F3N5O3 — CID 135971886

IUPACN-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)c1cc(-c2nnc(NC(=O)C(F)(F)F)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C22H20F3N5O3/c1-11(2)14-9-15(18(32)10-17(14)31)19-27-28-21(26-20(33)22(23,24)25)30(19)13-4-5-16-12(8-13)6-7-29(16)3/h4-11,31-32H,1-3H3,(H,26,28,33)
InChIKeyPCDAEHQBNBRWOS-UHFFFAOYSA-N
MW459.43 g/mol
LogP4.46
Rot. Bonds4

About N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide

N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 135971886) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide
PubChem CID135971886
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC NameN-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)c1cc(-c2nnc(NC(=O)C(F)(F)F)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C22H20F3N5O3/c1-11(2)14-9-15(18(32)10-17(14)31)19-27-28-21(26-20(33)22(23,24)25)30(19)13-4-5-16-12(8-13)6-7-29(16)3/h4-11,31-32H,1-3H3,(H,26,28,33)
InChIKeyPCDAEHQBNBRWOS-UHFFFAOYSA-N
XLogP4.46
TPSA105.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide
CID 66986539
5-[4-(difluoromethoxy)-2-hydroxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide
CID 135924410
4-[5-amino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-5-methoxy-2-propan-2-ylphenol
CID 136603143
2-methylpropyl N-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate
CID 143733736
[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl]carbamic acid
CID 151540062
4-[5-[(2-aminophenyl)methylsulfanyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;hydrochloride
CID 173052265
[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] carbamate
CID 135955938
2-tert-butyl-5-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-one
CID 168784591
[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-1-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 135971850
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;ethane
CID 176552418
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1λ3-ioda-2,4-diazacyclopent-5-ene-3-thione
CID 143232512
sodium;hydride;[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate
CID 173008682

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide (CID 135971886) is N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide is CC(C)c1cc(-c2nnc(NC(=O)C(F)(F)F)n2-c2ccc3c(ccn3C)c2)c(O)cc1O.
What is the InChIKey of N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is PCDAEHQBNBRWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c1-11(2)14-9-15(18(32)10-17(14)31)19-27-28-21(26-20(33)22(23,24)25)30(19)13-4-5-16-12(8-13)6-7-29(16)3/h4-11,31-32H,1-3H3,(H,26,28,33).
What are the key properties of N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide?
N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 459.43 g/mol, XLogP of 4.46, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 135971886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).