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

C22H25N5O3 — CID 57405450

IUPACN-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)triazol-4-yl]-4-pyrrolidin-1-ylbenzamide
SMILESCC(C)c1cc(-n2nncc2NC(=O)c2ccc(N3CCCC3)cc2)c(O)cc1O
InChIInChI=1S/C22H25N5O3/c1-14(2)17-11-18(20(29)12-19(17)28)27-21(13-23-25-27)24-22(30)15-5-7-16(8-6-15)26-9-3-4-10-26/h5-8,11-14,28-29H,3-4,9-10H2,1-2H3,(H,24,30)
InChIKeyFQJVHYHXQNUAOG-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.65
Rot. Bonds5

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

N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)triazol-4-yl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 57405450) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)triazol-4-yl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)triazol-4-yl]-4-pyrrolidin-1-ylbenzamide
PubChem CID57405450
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC NameN-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)triazol-4-yl]-4-pyrrolidin-1-ylbenzamide
SMILESCC(C)c1cc(-n2nncc2NC(=O)c2ccc(N3CCCC3)cc2)c(O)cc1O
InChIInChI=1S/C22H25N5O3/c1-14(2)17-11-18(20(29)12-19(17)28)27-21(13-23-25-27)24-22(30)15-5-7-16(8-6-15)26-9-3-4-10-26/h5-8,11-14,28-29H,3-4,9-10H2,1-2H3,(H,24,30)
InChIKeyFQJVHYHXQNUAOG-UHFFFAOYSA-N
XLogP3.65
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-propan-2-yl-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 960697
N-(2-chloroethyl)-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2-methyl-4-morpholin-4-ylphenyl)triazole-4-carboxamide
CID 140775754
4-piperidin-1-yl-N-(2,4,6-trimethylphenyl)benzamide
CID 21368177
N-(2,4-dimethylphenyl)-4-piperidin-1-ylbenzamide
CID 21173697
1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
CID 109049443
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(4-piperidin-1-ylphenyl)-1,3-dihydroisoindol-2-yl]methanone
CID 58246131
4-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)benzamide
CID 42157583
N-[2,6-di(propan-2-yl)phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 109249498
N'-propan-2-yl-N-(4-pyrrolidin-1-ylphenyl)oxamide
CID 47224104
N-phenyl-4-piperidin-1-ylbenzamide
CID 53282261
4-tert-butyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 682745
N-(2,5-dimethylphenyl)-4-piperidin-1-ylbenzamide
CID 53282282

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)triazol-4-yl]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)triazol-4-yl]-4-pyrrolidin-1-ylbenzamide (CID 57405450) is N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)triazol-4-yl]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)triazol-4-yl]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)triazol-4-yl]-4-pyrrolidin-1-ylbenzamide is CC(C)c1cc(-n2nncc2NC(=O)c2ccc(N3CCCC3)cc2)c(O)cc1O.
What is the InChIKey of N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)triazol-4-yl]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is FQJVHYHXQNUAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-14(2)17-11-18(20(29)12-19(17)28)27-21(13-23-25-27)24-22(30)15-5-7-16(8-6-15)26-9-3-4-10-26/h5-8,11-14,28-29H,3-4,9-10H2,1-2H3,(H,24,30).
What are the key properties of N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)triazol-4-yl]-4-pyrrolidin-1-ylbenzamide?
N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)triazol-4-yl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 407.47 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)triazol-4-yl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 57405450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).