N-[(2S)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

C25H29F2N3O5 — CID 32999744

IUPACN-[(2S)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCOc1ccc(C(=O)N2CCN(C(=O)[C@@H](NC(=O)c3c(F)cccc3F)C(C)C)CC2)cc1OC
InChIInChI=1S/C25H29F2N3O5/c1-15(2)22(28-23(31)21-17(26)6-5-7-18(21)27)25(33)30-12-10-29(11-13-30)24(32)16-8-9-19(34-3)20(14-16)35-4/h5-9,14-15,22H,10-13H2,1-4H3,(H,28,31)/t22-/m0/s1
InChIKeyKUEMZUYLPNKIDG-QFIPXVFZSA-N
MW489.52 g/mol
LogP2.72
Rot. Bonds7

About N-[(2S)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

N-[(2S)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (PubChem CID 32999744) has the molecular formula C25H29F2N3O5 and a molecular weight of 489.52 g/mol. Its IUPAC name is N-[(2S)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
PubChem CID32999744
Molecular FormulaC25H29F2N3O5
Molecular Weight489.52 g/mol
Exact Mass489.21
IUPAC NameN-[(2S)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCOc1ccc(C(=O)N2CCN(C(=O)[C@@H](NC(=O)c3c(F)cccc3F)C(C)C)CC2)cc1OC
InChIInChI=1S/C25H29F2N3O5/c1-15(2)22(28-23(31)21-17(26)6-5-7-18(21)27)25(33)30-12-10-29(11-13-30)24(32)16-8-9-19(34-3)20(14-16)35-4/h5-9,14-15,22H,10-13H2,1-4H3,(H,28,31)/t22-/m0/s1
InChIKeyKUEMZUYLPNKIDG-QFIPXVFZSA-N
XLogP2.72
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzamide
CID 24539671
3,4-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzamide
CID 110349066
2,6-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzamide
CID 110348628
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 19329449
2,6-difluoro-N-[(2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 41091567
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,6-difluorobenzamide
CID 42563500
4-fluoro-N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9268556
(2R)-2-[(2-fluoro-6-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 79010897
N-(2,6-difluorophenyl)-1-(3,4-dimethoxybenzoyl)piperidine-4-carboxamide
CID 1005497
2,6-difluoro-N-[3-methyl-1-(3-methylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
CID 119580013
6-[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174772

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[(2S)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (CID 32999744) is N-[(2S)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[(2S)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is COc1ccc(C(=O)N2CCN(C(=O)[C@@H](NC(=O)c3c(F)cccc3F)C(C)C)CC2)cc1OC.
What is the InChIKey of N-[(2S)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The InChIKey is KUEMZUYLPNKIDG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29F2N3O5/c1-15(2)22(28-23(31)21-17(26)6-5-7-18(21)27)25(33)30-12-10-29(11-13-30)24(32)16-8-9-19(34-3)20(14-16)35-4/h5-9,14-15,22H,10-13H2,1-4H3,(H,28,31)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
N-[(2S)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide has a molecular weight of 489.52 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 32999744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).