4-acetamido-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide

C25H31ClFN3O5 — CID 15096838

IUPAC4-acetamido-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
SMILESCOc1cc(NC(C)=O)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@H]1OC
InChIInChI=1S/C25H31ClFN3O5/c1-16(31)28-22-14-23(33-2)19(13-20(22)26)25(32)29-21-9-11-30(15-24(21)34-3)10-4-12-35-18-7-5-17(27)6-8-18/h5-8,13-14,21,24H,4,9-12,15H2,1-3H3,(H,28,31)(H,29,32)/t21-,24+/m0/s1
InChIKeyKYTNJSVUKWJFLT-XUZZJYLKSA-N
MW507.99 g/mol
LogP3.73
Rot. Bonds10

About 4-acetamido-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide

4-acetamido-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide (PubChem CID 15096838) has the molecular formula C25H31ClFN3O5 and a molecular weight of 507.99 g/mol. Its IUPAC name is 4-acetamido-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-acetamido-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
PubChem CID15096838
Molecular FormulaC25H31ClFN3O5
Molecular Weight507.99 g/mol
Exact Mass507.19
IUPAC Name4-acetamido-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
SMILESCOc1cc(NC(C)=O)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@H]1OC
InChIInChI=1S/C25H31ClFN3O5/c1-16(31)28-22-14-23(33-2)19(13-20(22)26)25(32)29-21-9-11-30(15-24(21)34-3)10-4-12-35-18-7-5-17(27)6-8-18/h5-8,13-14,21,24H,4,9-12,15H2,1-3H3,(H,28,31)(H,29,32)/t21-,24+/m0/s1
InChIKeyKYTNJSVUKWJFLT-XUZZJYLKSA-N
XLogP3.73
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.99
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
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-[(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,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;(Z)-but-2-enedioic acid
CID 69130146
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
N-[(3S,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]benzamide
CID 54534798
N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]benzamide
CID 19883436
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-(4-pyridin-3-yloxybutyl)piperidin-4-yl]benzamide
CID 14855018
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-[(3R,4S)-3-methoxy-1-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]piperidin-4-yl]benzamide
CID 14855051

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide?
The IUPAC name of 4-acetamido-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide (CID 15096838) is 4-acetamido-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide.
What is the SMILES notation for 4-acetamido-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide?
The canonical SMILES for 4-acetamido-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide is COc1cc(NC(C)=O)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@H]1OC.
What is the InChIKey of 4-acetamido-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide?
The InChIKey is KYTNJSVUKWJFLT-XUZZJYLKSA-N. The full InChI is InChI=1S/C25H31ClFN3O5/c1-16(31)28-22-14-23(33-2)19(13-20(22)26)25(32)29-21-9-11-30(15-24(21)34-3)10-4-12-35-18-7-5-17(27)6-8-18/h5-8,13-14,21,24H,4,9-12,15H2,1-3H3,(H,28,31)(H,29,32)/t21-,24+/m0/s1.
What are the key properties of 4-acetamido-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide?
4-acetamido-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide has a molecular weight of 507.99 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide is sourced from PubChem (CID 15096838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).