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

C20H26FN3O — CID 94670236

IUPAC(2S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide
SMILESC#CCN1CCCC[C@H]1C(=O)NC[C@@H]1CCN(c2ccc(F)cc2)C1
InChIInChI=1S/C20H26FN3O/c1-2-11-23-12-4-3-5-19(23)20(25)22-14-16-10-13-24(15-16)18-8-6-17(21)7-9-18/h1,6-9,16,19H,3-5,10-15H2,(H,22,25)/t16-,19-/m0/s1
InChIKeySZTUJHLYHVQZML-LPHOPBHVSA-N
MW343.45 g/mol
LogP2.26
Rot. Bonds5

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

(2S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide (PubChem CID 94670236) has the molecular formula C20H26FN3O and a molecular weight of 343.45 g/mol. Its IUPAC name is (2S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide
PubChem CID94670236
Molecular FormulaC20H26FN3O
Molecular Weight343.45 g/mol
Exact Mass343.21
IUPAC Name(2S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide
SMILESC#CCN1CCCC[C@H]1C(=O)NC[C@@H]1CCN(c2ccc(F)cc2)C1
InChIInChI=1S/C20H26FN3O/c1-2-11-23-12-4-3-5-19(23)20(25)22-14-16-10-13-24(15-16)18-8-6-17(21)7-9-18/h1,6-9,16,19H,3-5,10-15H2,(H,22,25)/t16-,19-/m0/s1
InChIKeySZTUJHLYHVQZML-LPHOPBHVSA-N
XLogP2.26
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414259
3-amino-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 119862617
1-(2-methylpropyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-2-carboxamide
CID 51125431
(2S)-1-(2-methylpropyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]piperidine-2-carboxamide
CID 124824586
1-cycloheptyl-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 71886089
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 167833168
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 52535068
3-amino-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119862615
1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 51125795
3,3,3-trifluoro-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 122132458
3-fluoro-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110414263
1-amino-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 119862649

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide?
The IUPAC name of (2S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide (CID 94670236) is (2S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide is C#CCN1CCCC[C@H]1C(=O)NC[C@@H]1CCN(c2ccc(F)cc2)C1.
What is the InChIKey of (2S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide?
The InChIKey is SZTUJHLYHVQZML-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H26FN3O/c1-2-11-23-12-4-3-5-19(23)20(25)22-14-16-10-13-24(15-16)18-8-6-17(21)7-9-18/h1,6-9,16,19H,3-5,10-15H2,(H,22,25)/t16-,19-/m0/s1.
What are the key properties of (2S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide?
(2S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide is sourced from PubChem (CID 94670236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).