(2S)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]propanamide

C26H36FN5O — CID 52505623

IUPAC(2S)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]propanamide
SMILESC[C@@H](C(=O)N(C)Cc1cccc(F)c1)N1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C26H36FN5O/c1-21(26(33)29(2)18-22-7-5-9-24(27)17-22)32-12-6-8-23(20-32)19-30-13-15-31(16-14-30)25-10-3-4-11-28-25/h3-5,7,9-11,17,21,23H,6,8,12-16,18-20H2,1-2H3/t21-,23+/m0/s1
InChIKeyQQDLNOHAFMVKNX-JTHBVZDNSA-N
MW453.61 g/mol
LogP3.10
Rot. Bonds7

About (2S)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]propanamide

(2S)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]propanamide (PubChem CID 52505623) has the molecular formula C26H36FN5O and a molecular weight of 453.61 g/mol. Its IUPAC name is (2S)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]propanamide
PubChem CID52505623
Molecular FormulaC26H36FN5O
Molecular Weight453.61 g/mol
Exact Mass453.29
IUPAC Name(2S)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]propanamide
SMILESC[C@@H](C(=O)N(C)Cc1cccc(F)c1)N1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C26H36FN5O/c1-21(26(33)29(2)18-22-7-5-9-24(27)17-22)32-12-6-8-23(20-32)19-30-13-15-31(16-14-30)25-10-3-4-11-28-25/h3-5,7,9-11,17,21,23H,6,8,12-16,18-20H2,1-2H3/t21-,23+/m0/s1
InChIKeyQQDLNOHAFMVKNX-JTHBVZDNSA-N
XLogP3.10
TPSA42.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-fluorophenyl)methyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-methylpropanamide
CID 111332559
N-benzyl-2-[3-(hydroxymethyl)piperidin-1-yl]-N-methylpropanamide
CID 110877728
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 87015655
N-[(3-fluorophenyl)methyl]-N-methyl-2-[4-(triazol-1-ylmethyl)piperidin-1-yl]propanamide
CID 146122110
(2R)-2-methyl-1-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one
CID 94799591
1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-N-methylpiperidine-4-carboxamide
CID 24580188
N-[(3-fluorophenyl)methyl]-N-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 46662860
(3S)-3-cyclopropyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one
CID 52533815
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 46508539
N,N-diethyl-1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 86870583
(3S,4S)-1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953902
(6-fluoro-2-pyridinyl)-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]methanone
CID 97241812

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]propanamide?
The IUPAC name of (2S)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]propanamide (CID 52505623) is (2S)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]propanamide?
The canonical SMILES for (2S)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]propanamide is C[C@@H](C(=O)N(C)Cc1cccc(F)c1)N1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1.
What is the InChIKey of (2S)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]propanamide?
The InChIKey is QQDLNOHAFMVKNX-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H36FN5O/c1-21(26(33)29(2)18-22-7-5-9-24(27)17-22)32-12-6-8-23(20-32)19-30-13-15-31(16-14-30)25-10-3-4-11-28-25/h3-5,7,9-11,17,21,23H,6,8,12-16,18-20H2,1-2H3/t21-,23+/m0/s1.
What are the key properties of (2S)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]propanamide?
(2S)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]propanamide has a molecular weight of 453.61 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]propanamide is sourced from PubChem (CID 52505623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).