(3R)-3-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-methylbutanamide

C34H42N6O4 — CID 164779596

IUPAC(3R)-3-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-methylbutanamide
SMILESCNC(=O)C[C@@H](C)c1ccc(CN2CCN(Cc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3)CC2)cc1
InChIInChI=1S/C34H42N6O4/c1-22(2)28-18-29(31(42)19-30(28)41)33-36-37-34(44)40(33)27-11-7-25(8-12-27)21-39-15-13-38(14-16-39)20-24-5-9-26(10-6-24)23(3)17-32(43)35-4/h5-12,18-19,22-23,41-42H,13-17,20-21H2,1-4H3,(H,35,43)(H,37,44)/t23-/m1/s1
InChIKeyNVZWYGMVFOFERI-HSZRJFAPSA-N
MW598.75 g/mol
LogP4.32
Rot. Bonds10

About (3R)-3-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-methylbutanamide

(3R)-3-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-methylbutanamide (PubChem CID 164779596) has the molecular formula C34H42N6O4 and a molecular weight of 598.75 g/mol. Its IUPAC name is (3R)-3-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-methylbutanamide.

Molecular Properties

Compound Name(3R)-3-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-methylbutanamide
PubChem CID164779596
Molecular FormulaC34H42N6O4
Molecular Weight598.75 g/mol
Exact Mass598.33
IUPAC Name(3R)-3-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-methylbutanamide
SMILESCNC(=O)C[C@@H](C)c1ccc(CN2CCN(Cc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3)CC2)cc1
InChIInChI=1S/C34H42N6O4/c1-22(2)28-18-29(31(42)19-30(28)41)33-36-37-34(44)40(33)27-11-7-25(8-12-27)21-39-15-13-38(14-16-39)20-24-5-9-26(10-6-24)23(3)17-32(43)35-4/h5-12,18-19,22-23,41-42H,13-17,20-21H2,1-4H3,(H,35,43)(H,37,44)/t23-/m1/s1
InChIKeyNVZWYGMVFOFERI-HSZRJFAPSA-N
XLogP4.32
TPSA126.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.75
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-methylbutanamide with MolForge

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Related Compounds

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazol-5-one
CID 177126538
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;piperazine
CID 174981134
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperidin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;methane
CID 165073816
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(4-sulfanylbenzoyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
CID 137128502
(Z)-but-2-ene;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(3-methyl-3-sulfanylbutyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
CID 142379746
4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butyl-(2,2-dimethylpropyl)carbamic acid
CID 136501692
3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 176552195
N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide
CID 162246929
3-(2,4-dihydroxy-5-methylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 170547987
3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
CID 167010871
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[3-(5-fluoro-2,6-dihydro-1,3-oxazin-3-yl)propanoyl]piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
CID 136965085
4-[4-[[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
CID 155206091

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-methylbutanamide?
The IUPAC name of (3R)-3-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-methylbutanamide (CID 164779596) is (3R)-3-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-methylbutanamide.
What is the SMILES notation for (3R)-3-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-methylbutanamide?
The canonical SMILES for (3R)-3-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-methylbutanamide is CNC(=O)C[C@@H](C)c1ccc(CN2CCN(Cc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3)CC2)cc1.
What is the InChIKey of (3R)-3-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-methylbutanamide?
The InChIKey is NVZWYGMVFOFERI-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H42N6O4/c1-22(2)28-18-29(31(42)19-30(28)41)33-36-37-34(44)40(33)27-11-7-25(8-12-27)21-39-15-13-38(14-16-39)20-24-5-9-26(10-6-24)23(3)17-32(43)35-4/h5-12,18-19,22-23,41-42H,13-17,20-21H2,1-4H3,(H,35,43)(H,37,44)/t23-/m1/s1.
What are the key properties of (3R)-3-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-methylbutanamide?
(3R)-3-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-methylbutanamide has a molecular weight of 598.75 g/mol, XLogP of 4.32, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-methylbutanamide is sourced from PubChem (CID 164779596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).