N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-enoylpiperidine-3-carboxamide

C20H26FN3O2 — CID 167833168

IUPACN-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)NCC2CCN(c3ccc(F)cc3)C2)C1
InChIInChI=1S/C20H26FN3O2/c1-2-19(25)24-10-3-4-16(14-24)20(26)22-12-15-9-11-23(13-15)18-7-5-17(21)6-8-18/h2,5-8,15-16H,1,3-4,9-14H2,(H,22,26)
InChIKeyIOTKAXWUHGHMGS-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.19
Rot. Bonds5

About N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-enoylpiperidine-3-carboxamide

N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-enoylpiperidine-3-carboxamide (PubChem CID 167833168) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-enoylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-enoylpiperidine-3-carboxamide
PubChem CID167833168
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC NameN-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)NCC2CCN(c3ccc(F)cc3)C2)C1
InChIInChI=1S/C20H26FN3O2/c1-2-19(25)24-10-3-4-16(14-24)20(26)22-12-15-9-11-23(13-15)18-7-5-17(21)6-8-18/h2,5-8,15-16H,1,3-4,9-14H2,(H,22,26)
InChIKeyIOTKAXWUHGHMGS-UHFFFAOYSA-N
XLogP2.19
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414259
1-(4-fluorobenzoyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-3-carboxamide
CID 46403336
3-amino-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 119862617
4-(azepan-1-ylmethyl)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide
CID 52536649
1-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1,3-dicarboxamide
CID 56819732
1-(2-phenylacetyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-3-carboxamide
CID 55652415
1-cycloheptyl-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 71886089
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 52535068
1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 51125795
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S)-2-piperidin-1-ylpropyl]urea
CID 52533150
1-amino-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 119862649
(2S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide
CID 94670236

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-enoylpiperidine-3-carboxamide?
The IUPAC name of N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-enoylpiperidine-3-carboxamide (CID 167833168) is N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-enoylpiperidine-3-carboxamide.
What is the SMILES notation for N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-enoylpiperidine-3-carboxamide?
The canonical SMILES for N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-enoylpiperidine-3-carboxamide is C=CC(=O)N1CCCC(C(=O)NCC2CCN(c3ccc(F)cc3)C2)C1.
What is the InChIKey of N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-enoylpiperidine-3-carboxamide?
The InChIKey is IOTKAXWUHGHMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-2-19(25)24-10-3-4-16(14-24)20(26)22-12-15-9-11-23(13-15)18-7-5-17(21)6-8-18/h2,5-8,15-16H,1,3-4,9-14H2,(H,22,26).
What are the key properties of N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-enoylpiperidine-3-carboxamide?
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-enoylpiperidine-3-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-enoylpiperidine-3-carboxamide is sourced from PubChem (CID 167833168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).