[4-(3-tert-butyl-5-methylphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

C26H32N2O3 — CID 159086261

IUPAC[4-(3-tert-butyl-5-methylphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESCc1cc(-c2ccc(C(=O)N3CCN(C(=O)C4(O)CC4)CC3)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C26H32N2O3/c1-18-15-21(17-22(16-18)25(2,3)4)19-5-7-20(8-6-19)23(29)27-11-13-28(14-12-27)24(30)26(31)9-10-26/h5-8,15-17,31H,9-14H2,1-4H3
InChIKeyKBMDSMRAPIPMNB-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.77
Rot. Bonds3

About [4-(3-tert-butyl-5-methylphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

[4-(3-tert-butyl-5-methylphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (PubChem CID 159086261) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is [4-(3-tert-butyl-5-methylphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-tert-butyl-5-methylphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
PubChem CID159086261
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name[4-(3-tert-butyl-5-methylphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESCc1cc(-c2ccc(C(=O)N3CCN(C(=O)C4(O)CC4)CC3)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C26H32N2O3/c1-18-15-21(17-22(16-18)25(2,3)4)19-5-7-20(8-6-19)23(29)27-11-13-28(14-12-27)24(30)26(31)9-10-26/h5-8,15-17,31H,9-14H2,1-4H3
InChIKeyKBMDSMRAPIPMNB-UHFFFAOYSA-N
XLogP3.77
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 86275791
[4-(1-hydroxycyclopentanecarbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 86275794
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methylindazol-5-yl)phenyl]methanone
CID 118621508
[4-(2-fluoro-3-hydroxyphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 139377478
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-[4-(1-methyltriazol-4-yl)phenyl]phenyl]methanone
CID 118621731
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methylindazol-6-yl)phenyl]methanone
CID 86273883
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
N-[4-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]phenyl]cyclopropanecarboxamide
CID 118633911
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(3-hydroxy-1-methyl-2,3-dihydroindazol-6-yl)phenyl]methanone
CID 118639650
[4-[4-(2-aminocyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 139377598
[4-(3-aminoisoquinolin-6-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 118621612
1-(4-tert-butylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251479

Frequently Asked Questions

What is the IUPAC name of [4-(3-tert-butyl-5-methylphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(3-tert-butyl-5-methylphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (CID 159086261) is [4-(3-tert-butyl-5-methylphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(3-tert-butyl-5-methylphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(3-tert-butyl-5-methylphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is Cc1cc(-c2ccc(C(=O)N3CCN(C(=O)C4(O)CC4)CC3)cc2)cc(C(C)(C)C)c1.
What is the InChIKey of [4-(3-tert-butyl-5-methylphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The InChIKey is KBMDSMRAPIPMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-18-15-21(17-22(16-18)25(2,3)4)19-5-7-20(8-6-19)23(29)27-11-13-28(14-12-27)24(30)26(31)9-10-26/h5-8,15-17,31H,9-14H2,1-4H3.
What are the key properties of [4-(3-tert-butyl-5-methylphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
[4-(3-tert-butyl-5-methylphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone has a molecular weight of 420.55 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-tert-butyl-5-methylphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 159086261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).