N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide

C28H40FN5O2 — CID 46330481

IUPACN-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide
SMILESCc1[nH]c(C(=O)N2CCC(CC(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)CC2)c(C)c1C
InChIInChI=1S/C28H40FN5O2/c1-20-21(2)27(31-22(20)3)28(36)34-13-9-23(10-14-34)19-26(35)30-11-4-12-32-15-17-33(18-16-32)25-7-5-24(29)6-8-25/h5-8,23,31H,4,9-19H2,1-3H3,(H,30,35)
InChIKeyQGJPPMVSCDPVTQ-UHFFFAOYSA-N
MW497.66 g/mol
LogP3.65
Rot. Bonds8

About N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide

N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide (PubChem CID 46330481) has the molecular formula C28H40FN5O2 and a molecular weight of 497.66 g/mol. Its IUPAC name is N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide
PubChem CID46330481
Molecular FormulaC28H40FN5O2
Molecular Weight497.66 g/mol
Exact Mass497.32
IUPAC NameN-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide
SMILESCc1[nH]c(C(=O)N2CCC(CC(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)CC2)c(C)c1C
InChIInChI=1S/C28H40FN5O2/c1-20-21(2)27(31-22(20)3)28(36)34-13-9-23(10-14-34)19-26(35)30-11-4-12-32-15-17-33(18-16-32)25-7-5-24(29)6-8-25/h5-8,23,31H,4,9-19H2,1-3H3,(H,30,35)
InChIKeyQGJPPMVSCDPVTQ-UHFFFAOYSA-N
XLogP3.65
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2,4-dimethyl-5-[4-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787453
N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide
CID 92871462
N'-cyclopropyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390559
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-(2-methylphenoxy)acetamide
CID 42224986
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-N'-(4-methylphenyl)oxamide
CID 42390454
2-[N-(dimethylsulfamoyl)-4-methylanilino]-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]acetamide
CID 50807906
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-N'-(2-morpholin-4-ylethyl)oxamide
CID 29401175
N-(3-morpholin-4-ylpropyl)-1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxamide
CID 53006151
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-(4-methoxyphenyl)propanamide
CID 42224826
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-(methylamino)butanamide
CID 119902194
4-[4-(4-fluorophenyl)piperazin-1-yl]butanehydrazide
CID 30031547
2-(4-fluorophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
CID 42266590

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide?
The IUPAC name of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide (CID 46330481) is N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide.
What is the SMILES notation for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide?
The canonical SMILES for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide is Cc1[nH]c(C(=O)N2CCC(CC(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)CC2)c(C)c1C.
What is the InChIKey of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide?
The InChIKey is QGJPPMVSCDPVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FN5O2/c1-20-21(2)27(31-22(20)3)28(36)34-13-9-23(10-14-34)19-26(35)30-11-4-12-32-15-17-33(18-16-32)25-7-5-24(29)6-8-25/h5-8,23,31H,4,9-19H2,1-3H3,(H,30,35).
What are the key properties of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide?
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide has a molecular weight of 497.66 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 46330481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).