N-[4-[2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]-5-(4-fluorophenyl)pyrrol-1-yl]phenyl]acetamide

C28H32FN3O2 — CID 92771375

IUPACN-[4-[2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]-5-(4-fluorophenyl)pyrrol-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-n2c(CCC(=O)N3C[C@H](C)C[C@H](C)C3)ccc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H32FN3O2/c1-19-16-20(2)18-31(17-19)28(34)15-13-26-12-14-27(22-4-6-23(29)7-5-22)32(26)25-10-8-24(9-11-25)30-21(3)33/h4-12,14,19-20H,13,15-18H2,1-3H3,(H,30,33)/t19-,20+
InChIKeyKANAXTDUDVKHPC-BGYRXZFFSA-N
MW461.58 g/mol
LogP5.68
Rot. Bonds6

About N-[4-[2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]-5-(4-fluorophenyl)pyrrol-1-yl]phenyl]acetamide

N-[4-[2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]-5-(4-fluorophenyl)pyrrol-1-yl]phenyl]acetamide (PubChem CID 92771375) has the molecular formula C28H32FN3O2 and a molecular weight of 461.58 g/mol. Its IUPAC name is N-[4-[2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]-5-(4-fluorophenyl)pyrrol-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]-5-(4-fluorophenyl)pyrrol-1-yl]phenyl]acetamide
PubChem CID92771375
Molecular FormulaC28H32FN3O2
Molecular Weight461.58 g/mol
Exact Mass461.25
IUPAC NameN-[4-[2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]-5-(4-fluorophenyl)pyrrol-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-n2c(CCC(=O)N3C[C@H](C)C[C@H](C)C3)ccc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H32FN3O2/c1-19-16-20(2)18-31(17-19)28(34)15-13-26-12-14-27(22-4-6-23(29)7-5-22)32(26)25-10-8-24(9-11-25)30-21(3)33/h4-12,14,19-20H,13,15-18H2,1-3H3,(H,30,33)/t19-,20+
InChIKeyKANAXTDUDVKHPC-BGYRXZFFSA-N
XLogP5.68
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
CID 1166323
3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 46099383
3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-(1-phenylpropyl)propanamide
CID 46099331
methyl (2R)-2-[3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoylamino]hexanoate
CID 92772213
N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 2421922
N-[4-(4-fluorophenyl)phenyl]acetamide
CID 9812
N-(4-fluorophenyl)-3-(3-methylpiperidin-1-yl)-3-oxopropanamide
CID 108952329
N-[3-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 2495335
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 124589038
N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 5041262
4-[(3,5-dimethylpiperidin-1-yl)methyl]-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 46366168
N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]acetamide
CID 26458271

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]-5-(4-fluorophenyl)pyrrol-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]-5-(4-fluorophenyl)pyrrol-1-yl]phenyl]acetamide (CID 92771375) is N-[4-[2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]-5-(4-fluorophenyl)pyrrol-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]-5-(4-fluorophenyl)pyrrol-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]-5-(4-fluorophenyl)pyrrol-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(-n2c(CCC(=O)N3C[C@H](C)C[C@H](C)C3)ccc2-c2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-[2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]-5-(4-fluorophenyl)pyrrol-1-yl]phenyl]acetamide?
The InChIKey is KANAXTDUDVKHPC-BGYRXZFFSA-N. The full InChI is InChI=1S/C28H32FN3O2/c1-19-16-20(2)18-31(17-19)28(34)15-13-26-12-14-27(22-4-6-23(29)7-5-22)32(26)25-10-8-24(9-11-25)30-21(3)33/h4-12,14,19-20H,13,15-18H2,1-3H3,(H,30,33)/t19-,20+.
What are the key properties of N-[4-[2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]-5-(4-fluorophenyl)pyrrol-1-yl]phenyl]acetamide?
N-[4-[2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]-5-(4-fluorophenyl)pyrrol-1-yl]phenyl]acetamide has a molecular weight of 461.58 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]-5-(4-fluorophenyl)pyrrol-1-yl]phenyl]acetamide is sourced from PubChem (CID 92771375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).