4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;(Z)-but-2-enedioic acid

C27H33ClFN3O8 — CID 69130146

IUPAC4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;(Z)-but-2-enedioic acid
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H29ClFN3O4.C4H4O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16;5-3(6)1-2-4(7)8/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29);1-2H,(H,5,6)(H,7,8)/b;2-1-/t20-,22+;/m1./s1
InChIKeyLCLLKAKAHIJNMG-REKHIFQISA-N
MW582.03 g/mol
LogP3.07
Rot. Bonds11

About 4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;(Z)-but-2-enedioic acid

4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;(Z)-but-2-enedioic acid (PubChem CID 69130146) has the molecular formula C27H33ClFN3O8 and a molecular weight of 582.03 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;(Z)-but-2-enedioic acid
PubChem CID69130146
Molecular FormulaC27H33ClFN3O8
Molecular Weight582.03 g/mol
Exact Mass581.19
IUPAC Name4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;(Z)-but-2-enedioic acid
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H29ClFN3O4.C4H4O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16;5-3(6)1-2-4(7)8/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29);1-2H,(H,5,6)(H,7,8)/b;2-1-/t20-,22+;/m1./s1
InChIKeyLCLLKAKAHIJNMG-REKHIFQISA-N
XLogP3.07
TPSA160.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.03
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-chloro-N-[(3S,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;but-2-enedioic acid
CID 69130148
4-amino-5-chloro-N-[(3S,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 6604902
4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate
CID 6917697
4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-(2-methylsulfanylethoxy)benzamide
CID 14372585
4-amino-N-[(3R,4S)-1-[3-(2-amino-4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide
CID 15096946
4-amino-5-chloro-N-[(3R,4S)-3-fluoro-1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-2-methoxybenzamide
CID 66635621
4-acetamido-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 15096838
4-amino-5-chloro-N-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-(4-pyridin-3-yloxybutyl)piperidin-4-yl]benzamide
CID 14855018
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]piperidin-4-yl]benzamide
CID 14855051
4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl N-methylcarbamate
CID 172761446
4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid
CID 70047365

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;(Z)-but-2-enedioic acid?
The IUPAC name of 4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;(Z)-but-2-enedioic acid (CID 69130146) is 4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;(Z)-but-2-enedioic acid.
What is the SMILES notation for 4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;(Z)-but-2-enedioic acid?
The canonical SMILES for 4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;(Z)-but-2-enedioic acid is COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;(Z)-but-2-enedioic acid?
The InChIKey is LCLLKAKAHIJNMG-REKHIFQISA-N. The full InChI is InChI=1S/C23H29ClFN3O4.C4H4O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16;5-3(6)1-2-4(7)8/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29);1-2H,(H,5,6)(H,7,8)/b;2-1-/t20-,22+;/m1./s1.
What are the key properties of 4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;(Z)-but-2-enedioic acid?
4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;(Z)-but-2-enedioic acid has a molecular weight of 582.03 g/mol, XLogP of 3.07, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;(Z)-but-2-enedioic acid is sourced from PubChem (CID 69130146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).