2,6-difluoro-4-methoxy-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]benzamide

C33H33F2N3O3 — CID 171684811

IUPAC2,6-difluoro-4-methoxy-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]benzamide
SMILESCOc1cc(F)c(C(=O)NC2CCN(C3CCN(C(=O)c4ccc(C#Cc5ccccc5)cc4)CC3)CC2)c(F)c1
InChIInChI=1S/C33H33F2N3O3/c1-41-28-21-29(34)31(30(35)22-28)32(39)36-26-13-17-37(18-14-26)27-15-19-38(20-16-27)33(40)25-11-9-24(10-12-25)8-7-23-5-3-2-4-6-23/h2-6,9-12,21-22,26-27H,13-20H2,1H3,(H,36,39)
InChIKeyFLAKXXLCMPZXBV-UHFFFAOYSA-N
MW557.64 g/mol
LogP4.87
Rot. Bonds5

About 2,6-difluoro-4-methoxy-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]benzamide

2,6-difluoro-4-methoxy-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]benzamide (PubChem CID 171684811) has the molecular formula C33H33F2N3O3 and a molecular weight of 557.64 g/mol. Its IUPAC name is 2,6-difluoro-4-methoxy-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-4-methoxy-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]benzamide
PubChem CID171684811
Molecular FormulaC33H33F2N3O3
Molecular Weight557.64 g/mol
Exact Mass557.25
IUPAC Name2,6-difluoro-4-methoxy-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]benzamide
SMILESCOc1cc(F)c(C(=O)NC2CCN(C3CCN(C(=O)c4ccc(C#Cc5ccccc5)cc4)CC3)CC2)c(F)c1
InChIInChI=1S/C33H33F2N3O3/c1-41-28-21-29(34)31(30(35)22-28)32(39)36-26-13-17-37(18-14-26)27-15-19-38(20-16-27)33(40)25-11-9-24(10-12-25)8-7-23-5-3-2-4-6-23/h2-6,9-12,21-22,26-27H,13-20H2,1H3,(H,36,39)
InChIKeyFLAKXXLCMPZXBV-UHFFFAOYSA-N
XLogP4.87
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.64
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide
CID 171684796
N-[1-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidin-4-yl]piperidin-4-yl]-4-(2-phenylethynyl)benzamide
CID 171684976
4-methoxy-N-[1-(4-phenylbenzoyl)piperidin-4-yl]benzamide
CID 108548880
N-[1-[4-(3-methoxyphenyl)benzoyl]piperidin-4-yl]benzamide
CID 134801898
N-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-phenylacetamide
CID 108551232
3-methoxy-N-[1-(4-methylbenzoyl)piperidin-4-yl]benzamide
CID 108550302
(4-methoxyphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid
CID 2910930
methyl N-[1-(3,4-difluorobenzoyl)piperidin-4-yl]carbamate
CID 110821660
N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-3-methoxybenzamide
CID 108550355
N-[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-4-methoxybenzamide
CID 108548966
3,5-dimethoxy-N-[1-(2-methoxybenzoyl)piperidin-4-yl]benzamide
CID 108550564
N-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]naphthalene-1-carboxamide
CID 108554010

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-methoxy-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]benzamide?
The IUPAC name of 2,6-difluoro-4-methoxy-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]benzamide (CID 171684811) is 2,6-difluoro-4-methoxy-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-4-methoxy-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]benzamide?
The canonical SMILES for 2,6-difluoro-4-methoxy-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]benzamide is COc1cc(F)c(C(=O)NC2CCN(C3CCN(C(=O)c4ccc(C#Cc5ccccc5)cc4)CC3)CC2)c(F)c1.
What is the InChIKey of 2,6-difluoro-4-methoxy-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]benzamide?
The InChIKey is FLAKXXLCMPZXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N3O3/c1-41-28-21-29(34)31(30(35)22-28)32(39)36-26-13-17-37(18-14-26)27-15-19-38(20-16-27)33(40)25-11-9-24(10-12-25)8-7-23-5-3-2-4-6-23/h2-6,9-12,21-22,26-27H,13-20H2,1H3,(H,36,39).
What are the key properties of 2,6-difluoro-4-methoxy-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]benzamide?
2,6-difluoro-4-methoxy-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]benzamide has a molecular weight of 557.64 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-methoxy-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 171684811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).