N-[4-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentanecarbonyl]piperidin-4-yl]-2,6,6-trimethylheptan-2-yl]acetamide

C29H42F2N2O3 — CID 59375334

IUPACN-[4-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentanecarbonyl]piperidin-4-yl]-2,6,6-trimethylheptan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)CC(CC(C)(C)C)C1CCN(C(=O)[C@@H]2CC(=O)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C29H42F2N2O3/c1-18(34)32-29(5,6)17-20(16-28(2,3)4)19-9-11-33(12-10-19)27(36)25-15-22(35)14-24(25)23-8-7-21(30)13-26(23)31/h7-8,13,19-20,24-25H,9-12,14-17H2,1-6H3,(H,32,34)/t20?,24-,25+/m0/s1
InChIKeyQXUZJPSUDCZXLZ-DUXSLQFZSA-N
MW504.66 g/mol
LogP5.62
Rot. Bonds7

About N-[4-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentanecarbonyl]piperidin-4-yl]-2,6,6-trimethylheptan-2-yl]acetamide

N-[4-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentanecarbonyl]piperidin-4-yl]-2,6,6-trimethylheptan-2-yl]acetamide (PubChem CID 59375334) has the molecular formula C29H42F2N2O3 and a molecular weight of 504.66 g/mol. Its IUPAC name is N-[4-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentanecarbonyl]piperidin-4-yl]-2,6,6-trimethylheptan-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentanecarbonyl]piperidin-4-yl]-2,6,6-trimethylheptan-2-yl]acetamide
PubChem CID59375334
Molecular FormulaC29H42F2N2O3
Molecular Weight504.66 g/mol
Exact Mass504.32
IUPAC NameN-[4-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentanecarbonyl]piperidin-4-yl]-2,6,6-trimethylheptan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)CC(CC(C)(C)C)C1CCN(C(=O)[C@@H]2CC(=O)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C29H42F2N2O3/c1-18(34)32-29(5,6)17-20(16-28(2,3)4)19-9-11-33(12-10-19)27(36)25-15-22(35)14-24(25)23-8-7-21(30)13-26(23)31/h7-8,13,19-20,24-25H,9-12,14-17H2,1-6H3,(H,32,34)/t20?,24-,25+/m0/s1
InChIKeyQXUZJPSUDCZXLZ-DUXSLQFZSA-N
XLogP5.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[1-[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)piperidine-3-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methylbutan-2-yl]acetamide
CID 11628274
N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)ethyl]cyclopropyl]acetamide
CID 162121846
N-[(1S)-1-[2-[1-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]ethyl]acetamide
CID 59120395
1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702124
N-[1-[2-[1-[(3S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl]ethyl]acetamide
CID 142165850
N-[1-[2-[1-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]-4-chloro-5-methylphenyl]propyl]acetamide
CID 69245251
3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 59830093
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methanone
CID 10098133
tert-butyl (3R,4R)-3-(2,4-difluorophenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990671
N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-cyclopentyl-1-oxopropan-2-yl]acetamide
CID 138628311
[4-(3-aminopropoxy)piperidin-1-yl]-[2-(2,4-difluorophenyl)cyclopropyl]methanone
CID 119663551
N-[2-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide
CID 58692368

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentanecarbonyl]piperidin-4-yl]-2,6,6-trimethylheptan-2-yl]acetamide?
The IUPAC name of N-[4-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentanecarbonyl]piperidin-4-yl]-2,6,6-trimethylheptan-2-yl]acetamide (CID 59375334) is N-[4-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentanecarbonyl]piperidin-4-yl]-2,6,6-trimethylheptan-2-yl]acetamide.
What is the SMILES notation for N-[4-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentanecarbonyl]piperidin-4-yl]-2,6,6-trimethylheptan-2-yl]acetamide?
The canonical SMILES for N-[4-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentanecarbonyl]piperidin-4-yl]-2,6,6-trimethylheptan-2-yl]acetamide is CC(=O)NC(C)(C)CC(CC(C)(C)C)C1CCN(C(=O)[C@@H]2CC(=O)C[C@H]2c2ccc(F)cc2F)CC1.
What is the InChIKey of N-[4-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentanecarbonyl]piperidin-4-yl]-2,6,6-trimethylheptan-2-yl]acetamide?
The InChIKey is QXUZJPSUDCZXLZ-DUXSLQFZSA-N. The full InChI is InChI=1S/C29H42F2N2O3/c1-18(34)32-29(5,6)17-20(16-28(2,3)4)19-9-11-33(12-10-19)27(36)25-15-22(35)14-24(25)23-8-7-21(30)13-26(23)31/h7-8,13,19-20,24-25H,9-12,14-17H2,1-6H3,(H,32,34)/t20?,24-,25+/m0/s1.
What are the key properties of N-[4-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentanecarbonyl]piperidin-4-yl]-2,6,6-trimethylheptan-2-yl]acetamide?
N-[4-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentanecarbonyl]piperidin-4-yl]-2,6,6-trimethylheptan-2-yl]acetamide has a molecular weight of 504.66 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentanecarbonyl]piperidin-4-yl]-2,6,6-trimethylheptan-2-yl]acetamide is sourced from PubChem (CID 59375334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).