2-[(3S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide

C21H27FN4O3 — CID 124945608

IUPAC2-[(3S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide
SMILESCCc1nccn1CC(=O)N1CCC[C@](COc2ccc(F)cc2)(CC(N)=O)C1
InChIInChI=1S/C21H27FN4O3/c1-2-19-24-9-11-25(19)13-20(28)26-10-3-8-21(14-26,12-18(23)27)15-29-17-6-4-16(22)5-7-17/h4-7,9,11H,2-3,8,10,12-15H2,1H3,(H2,23,27)/t21-/m0/s1
InChIKeyBSFNKCAKXMLMFV-NRFANRHFSA-N
MW402.47 g/mol
LogP2.15
Rot. Bonds8

About 2-[(3S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide

2-[(3S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide (PubChem CID 124945608) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[(3S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide
PubChem CID124945608
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC Name2-[(3S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide
SMILESCCc1nccn1CC(=O)N1CCC[C@](COc2ccc(F)cc2)(CC(N)=O)C1
InChIInChI=1S/C21H27FN4O3/c1-2-19-24-9-11-25(19)13-20(28)26-10-3-8-21(14-26,12-18(23)27)15-29-17-6-4-16(22)5-7-17/h4-7,9,11H,2-3,8,10,12-15H2,1H3,(H2,23,27)/t21-/m0/s1
InChIKeyBSFNKCAKXMLMFV-NRFANRHFSA-N
XLogP2.15
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(4-fluorophenoxy)methyl]-1-[3-(4-fluorophenyl)propanoyl]piperidin-3-yl]acetamide
CID 110080337
2-[1-(4-ethylbenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide
CID 110080380
2-[(3R)-3-[(4-fluorophenoxy)methyl]-1-[2-(methanesulfonamido)acetyl]piperidin-3-yl]acetamide
CID 124955846
2-[(3S)-1-[2-(3-fluorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide
CID 125017342
2-[(3S)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124977004
N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide
CID 124980930
1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]pentan-1-one
CID 125017275
2-[(3R)-1-(3-chloro-4-fluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide
CID 124944696
1-(2,7-diazaspiro[4.5]decan-7-yl)-2-(2-ethylimidazol-1-yl)ethanone
CID 56746292
2-[(3S)-3-[(4-fluorophenoxy)methyl]-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-3-yl]acetamide
CID 125006574
2-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080220
2-[(3R)-3-[(4-fluorophenoxy)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]acetamide
CID 124960218

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide?
The IUPAC name of 2-[(3S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide (CID 124945608) is 2-[(3S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide is CCc1nccn1CC(=O)N1CCC[C@](COc2ccc(F)cc2)(CC(N)=O)C1.
What is the InChIKey of 2-[(3S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide?
The InChIKey is BSFNKCAKXMLMFV-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-2-19-24-9-11-25(19)13-20(28)26-10-3-8-21(14-26,12-18(23)27)15-29-17-6-4-16(22)5-7-17/h4-7,9,11H,2-3,8,10,12-15H2,1H3,(H2,23,27)/t21-/m0/s1.
What are the key properties of 2-[(3S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide?
2-[(3S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide has a molecular weight of 402.47 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 124945608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).