N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-4-fluorobenzamide

C25H31FN2O3 — CID 108549411

IUPACN-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-4-fluorobenzamide
SMILESCc1ccc(OCC(=O)N2CCC(NC(=O)c3ccc(F)cc3)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C25H31FN2O3/c1-17-5-10-22(21(15-17)25(2,3)4)31-16-23(29)28-13-11-20(12-14-28)27-24(30)18-6-8-19(26)9-7-18/h5-10,15,20H,11-14,16H2,1-4H3,(H,27,30)
InChIKeyJJFXWKLKNCEQJU-UHFFFAOYSA-N
MW426.53 g/mol
LogP4.23
Rot. Bonds5

About N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-4-fluorobenzamide

N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-4-fluorobenzamide (PubChem CID 108549411) has the molecular formula C25H31FN2O3 and a molecular weight of 426.53 g/mol. Its IUPAC name is N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-4-fluorobenzamide
PubChem CID108549411
Molecular FormulaC25H31FN2O3
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC NameN-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-4-fluorobenzamide
SMILESCc1ccc(OCC(=O)N2CCC(NC(=O)c3ccc(F)cc3)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C25H31FN2O3/c1-17-5-10-22(21(15-17)25(2,3)4)31-16-23(29)28-13-11-20(12-14-28)27-24(30)18-6-8-19(26)9-7-18/h5-10,15,20H,11-14,16H2,1-4H3,(H,27,30)
InChIKeyJJFXWKLKNCEQJU-UHFFFAOYSA-N
XLogP4.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3-hydroxybenzamide
CID 108558293
N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3-methoxybenzamide
CID 108550337
N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3,3-dimethylbutanamide
CID 108564984
4-fluoro-N-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]benzamide
CID 33009719
N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3-chloro-2,2-dimethylpropanamide
CID 108564979
prop-2-enyl N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]carbamate
CID 108564991
4-tert-butyl-N-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]benzamide
CID 108554173
2-(2-tert-butyl-4-methylphenoxy)-N-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]acetamide
CID 108552716
4-(dimethylamino)-N-[1-[2-(2,4-dimethylphenoxy)acetyl]piperidin-4-yl]benzamide
CID 108557918
2-(2,4-ditert-butylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119560992
4-tert-butyl-N-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl]benzamide
CID 108554170
N-[1-[2-(2-ethylphenoxy)acetyl]piperidin-4-yl]-4-methylbenzamide
CID 108549148

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-4-fluorobenzamide (CID 108549411) is N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-4-fluorobenzamide is Cc1ccc(OCC(=O)N2CCC(NC(=O)c3ccc(F)cc3)CC2)c(C(C)(C)C)c1.
What is the InChIKey of N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-4-fluorobenzamide?
The InChIKey is JJFXWKLKNCEQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O3/c1-17-5-10-22(21(15-17)25(2,3)4)31-16-23(29)28-13-11-20(12-14-28)27-24(30)18-6-8-19(26)9-7-18/h5-10,15,20H,11-14,16H2,1-4H3,(H,27,30).
What are the key properties of N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-4-fluorobenzamide?
N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-4-fluorobenzamide has a molecular weight of 426.53 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 108549411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).