N-[2-[4-(4-tert-butylphenoxy)phenyl]-3-oxo-1H-pyrazol-5-yl]-4-[2-(4-tert-butylphenoxy)propanoylamino]benzamide

C39H42N4O5 — CID 20559181

IUPACN-[2-[4-(4-tert-butylphenoxy)phenyl]-3-oxo-1H-pyrazol-5-yl]-4-[2-(4-tert-butylphenoxy)propanoylamino]benzamide
SMILESCC(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(C(=O)Nc2cc(=O)n(-c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)[nH]2)cc1
InChIInChI=1S/C39H42N4O5/c1-25(47-31-18-10-27(11-19-31)38(2,3)4)36(45)40-29-14-8-26(9-15-29)37(46)41-34-24-35(44)43(42-34)30-16-22-33(23-17-30)48-32-20-12-28(13-21-32)39(5,6)7/h8-25,42H,1-7H3,(H,40,45)(H,41,46)
InChIKeyIDWLQPGPNMMSMX-UHFFFAOYSA-N
MW646.79 g/mol
LogP8.21
Rot. Bonds9

About N-[2-[4-(4-tert-butylphenoxy)phenyl]-3-oxo-1H-pyrazol-5-yl]-4-[2-(4-tert-butylphenoxy)propanoylamino]benzamide

N-[2-[4-(4-tert-butylphenoxy)phenyl]-3-oxo-1H-pyrazol-5-yl]-4-[2-(4-tert-butylphenoxy)propanoylamino]benzamide (PubChem CID 20559181) has the molecular formula C39H42N4O5 and a molecular weight of 646.79 g/mol. Its IUPAC name is N-[2-[4-(4-tert-butylphenoxy)phenyl]-3-oxo-1H-pyrazol-5-yl]-4-[2-(4-tert-butylphenoxy)propanoylamino]benzamide.

Molecular Properties

Compound NameN-[2-[4-(4-tert-butylphenoxy)phenyl]-3-oxo-1H-pyrazol-5-yl]-4-[2-(4-tert-butylphenoxy)propanoylamino]benzamide
PubChem CID20559181
Molecular FormulaC39H42N4O5
Molecular Weight646.79 g/mol
Exact Mass646.32
IUPAC NameN-[2-[4-(4-tert-butylphenoxy)phenyl]-3-oxo-1H-pyrazol-5-yl]-4-[2-(4-tert-butylphenoxy)propanoylamino]benzamide
SMILESCC(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(C(=O)Nc2cc(=O)n(-c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)[nH]2)cc1
InChIInChI=1S/C39H42N4O5/c1-25(47-31-18-10-27(11-19-31)38(2,3)4)36(45)40-29-14-8-26(9-15-29)37(46)41-34-24-35(44)43(42-34)30-16-22-33(23-17-30)48-32-20-12-28(13-21-32)39(5,6)7/h8-25,42H,1-7H3,(H,40,45)(H,41,46)
InChIKeyIDWLQPGPNMMSMX-UHFFFAOYSA-N
XLogP8.21
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 58.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(4-tert-butylphenoxy)propanoylamino]-N-methylbenzamide
CID 43888226
2-(4-tert-butylphenoxy)-N-(4-fluorophenyl)propanamide
CID 2938601
propan-2-yl 4-[2-(4-tert-butylphenoxy)propanoylamino]benzoate
CID 19203456
(2S)-2-(4-tert-butylphenoxy)-N-(4-ethylphenyl)propanamide
CID 7703328
4-tert-butyl-N-[4-[2-(3-methylphenoxy)propanoylamino]phenyl]benzamide
CID 17235023
N-(4-tert-butylphenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 53266599
4-[2-(4-methoxyphenoxy)propanoylamino]-N-(4-methoxyphenyl)benzamide
CID 55504736
N-[4-[2-(4-tert-butylphenoxy)propanoylamino]phenyl]butanamide
CID 17202560
3-[2-(4-tert-butylphenoxy)propanoylamino]-N-propan-2-ylbenzamide
CID 17197514
N-[4-[2-(4-tert-butylphenoxy)propanoylamino]-2-methylphenyl]benzamide
CID 54781748
(2S)-2-(4-tert-butylphenoxy)-N-(3,5-dimethoxyphenyl)propanamide
CID 8572754
3-[2-(4-tert-butylphenoxy)propanoylamino]-4-chloro-N-propan-2-ylbenzamide
CID 55896073

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-tert-butylphenoxy)phenyl]-3-oxo-1H-pyrazol-5-yl]-4-[2-(4-tert-butylphenoxy)propanoylamino]benzamide?
The IUPAC name of N-[2-[4-(4-tert-butylphenoxy)phenyl]-3-oxo-1H-pyrazol-5-yl]-4-[2-(4-tert-butylphenoxy)propanoylamino]benzamide (CID 20559181) is N-[2-[4-(4-tert-butylphenoxy)phenyl]-3-oxo-1H-pyrazol-5-yl]-4-[2-(4-tert-butylphenoxy)propanoylamino]benzamide.
What is the SMILES notation for N-[2-[4-(4-tert-butylphenoxy)phenyl]-3-oxo-1H-pyrazol-5-yl]-4-[2-(4-tert-butylphenoxy)propanoylamino]benzamide?
The canonical SMILES for N-[2-[4-(4-tert-butylphenoxy)phenyl]-3-oxo-1H-pyrazol-5-yl]-4-[2-(4-tert-butylphenoxy)propanoylamino]benzamide is CC(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(C(=O)Nc2cc(=O)n(-c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)[nH]2)cc1.
What is the InChIKey of N-[2-[4-(4-tert-butylphenoxy)phenyl]-3-oxo-1H-pyrazol-5-yl]-4-[2-(4-tert-butylphenoxy)propanoylamino]benzamide?
The InChIKey is IDWLQPGPNMMSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N4O5/c1-25(47-31-18-10-27(11-19-31)38(2,3)4)36(45)40-29-14-8-26(9-15-29)37(46)41-34-24-35(44)43(42-34)30-16-22-33(23-17-30)48-32-20-12-28(13-21-32)39(5,6)7/h8-25,42H,1-7H3,(H,40,45)(H,41,46).
What are the key properties of N-[2-[4-(4-tert-butylphenoxy)phenyl]-3-oxo-1H-pyrazol-5-yl]-4-[2-(4-tert-butylphenoxy)propanoylamino]benzamide?
N-[2-[4-(4-tert-butylphenoxy)phenyl]-3-oxo-1H-pyrazol-5-yl]-4-[2-(4-tert-butylphenoxy)propanoylamino]benzamide has a molecular weight of 646.79 g/mol, XLogP of 8.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-tert-butylphenoxy)phenyl]-3-oxo-1H-pyrazol-5-yl]-4-[2-(4-tert-butylphenoxy)propanoylamino]benzamide is sourced from PubChem (CID 20559181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).