N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-methoxybenzamide

C21H24FN3O4 — CID 6723842

IUPACN-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H](CO)C(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H24FN3O4/c1-29-18-4-2-3-15(13-18)20(27)23-19(14-26)21(28)25-11-9-24(10-12-25)17-7-5-16(22)6-8-17/h2-8,13,19,26H,9-12,14H2,1H3,(H,23,27)/t19-/m0/s1
InChIKeyBTQFEIFMQBEIHF-IBGZPJMESA-N
MW401.44 g/mol
LogP1.27
Rot. Bonds6

About N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-methoxybenzamide

N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-methoxybenzamide (PubChem CID 6723842) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-methoxybenzamide
PubChem CID6723842
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC NameN-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H](CO)C(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H24FN3O4/c1-29-18-4-2-3-15(13-18)20(27)23-19(14-26)21(28)25-11-9-24(10-12-25)17-7-5-16(22)6-8-17/h2-8,13,19,26H,9-12,14H2,1H3,(H,23,27)/t19-/m0/s1
InChIKeyBTQFEIFMQBEIHF-IBGZPJMESA-N
XLogP1.27
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 4660034
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
CID 6416152
N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 38574785
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-3-methoxybenzamide
CID 3624480
4-fluoro-N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9268556
N-[(2S)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]-3-methoxybenzamide
CID 6723845
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 4108947
3-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9158911
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethanone
CID 5090901
N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrazine-2-carboxamide
CID 6724640
3-methoxy-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]benzamide
CID 110347364
4-(4-fluorophenyl)-N-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
CID 95395014

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-methoxybenzamide?
The IUPAC name of N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-methoxybenzamide (CID 6723842) is N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-methoxybenzamide?
The canonical SMILES for N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@@H](CO)C(=O)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-methoxybenzamide?
The InChIKey is BTQFEIFMQBEIHF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-29-18-4-2-3-15(13-18)20(27)23-19(14-26)21(28)25-11-9-24(10-12-25)17-7-5-16(22)6-8-17/h2-8,13,19,26H,9-12,14H2,1H3,(H,23,27)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-methoxybenzamide?
N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-methoxybenzamide has a molecular weight of 401.44 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 6723842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).