N-[(2S)-1-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-fluorobenzamide

C22H28FN5O3 — CID 166402695

IUPACN-[(2S)-1-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-fluorobenzamide
SMILESCN(C)Cc1ccc(N2CCN(C(=O)[C@H](CO)NC(=O)c3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C22H28FN5O3/c1-26(2)14-16-3-8-20(24-13-16)27-9-11-28(12-10-27)22(31)19(15-29)25-21(30)17-4-6-18(23)7-5-17/h3-8,13,19,29H,9-12,14-15H2,1-2H3,(H,25,30)/t19-/m0/s1
InChIKeyWTIRTEZXMGZMRB-IBGZPJMESA-N
MW429.50 g/mol
LogP0.72
Rot. Bonds7

About N-[(2S)-1-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-fluorobenzamide

N-[(2S)-1-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-fluorobenzamide (PubChem CID 166402695) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[(2S)-1-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-fluorobenzamide
PubChem CID166402695
Molecular FormulaC22H28FN5O3
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC NameN-[(2S)-1-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-fluorobenzamide
SMILESCN(C)Cc1ccc(N2CCN(C(=O)[C@H](CO)NC(=O)c3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C22H28FN5O3/c1-26(2)14-16-3-8-20(24-13-16)27-9-11-28(12-10-27)22(31)19(15-29)25-21(30)17-4-6-18(23)7-5-17/h3-8,13,19,29H,9-12,14-15H2,1-2H3,(H,25,30)/t19-/m0/s1
InChIKeyWTIRTEZXMGZMRB-IBGZPJMESA-N
XLogP0.72
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 4660034
[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone
CID 166235300
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
CID 6416152
4-fluoro-N-[3-methyl-1-oxo-1-[(6-piperidin-1-yl-3-pyridinyl)methylamino]butan-2-yl]benzamide
CID 55735273
N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrazine-2-carboxamide
CID 6724640
[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone
CID 166402719
2,3-dihydro-1H-indol-3-yl-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methanone
CID 166261507
1-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-2,2-difluoro-2-(1-hydroxycyclopentyl)ethanone
CID 126798913
N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-methoxybenzamide
CID 6723842
N-[3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 5096107
4-fluoro-N-[5-hydroxy-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 123672364
4-acetyl-2-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]benzonitrile
CID 133457756

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-fluorobenzamide (CID 166402695) is N-[(2S)-1-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-fluorobenzamide is CN(C)Cc1ccc(N2CCN(C(=O)[C@H](CO)NC(=O)c3ccc(F)cc3)CC2)nc1.
What is the InChIKey of N-[(2S)-1-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-fluorobenzamide?
The InChIKey is WTIRTEZXMGZMRB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-26(2)14-16-3-8-20(24-13-16)27-9-11-28(12-10-27)22(31)19(15-29)25-21(30)17-4-6-18(23)7-5-17/h3-8,13,19,29H,9-12,14-15H2,1-2H3,(H,25,30)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-fluorobenzamide?
N-[(2S)-1-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-fluorobenzamide has a molecular weight of 429.50 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 166402695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).