1-[6-fluoro-2-methoxy-3-methyl-4-[(E)-2-[[2-methyl-4-(trifluoromethoxy)phenyl]methylcarbamoyl]but-2-enoyl]phenyl]piperidine-4-carboxylic acid

C28H30F4N2O6 — CID 143521548

IUPAC1-[6-fluoro-2-methoxy-3-methyl-4-[(E)-2-[[2-methyl-4-(trifluoromethoxy)phenyl]methylcarbamoyl]but-2-enoyl]phenyl]piperidine-4-carboxylic acid
SMILESC/C=C(/C(=O)NCc1ccc(OC(F)(F)F)cc1C)C(=O)c1cc(F)c(N2CCC(C(=O)O)CC2)c(OC)c1C
InChIInChI=1S/C28H30F4N2O6/c1-5-20(26(36)33-14-18-6-7-19(12-15(18)2)40-28(30,31)32)24(35)21-13-22(29)23(25(39-4)16(21)3)34-10-8-17(9-11-34)27(37)38/h5-7,12-13,17H,8-11,14H2,1-4H3,(H,33,36)(H,37,38)/b20-5+
InChIKeyJANIHFODCNRUOU-DENHBWNVSA-N
MW566.55 g/mol
LogP5.10
Rot. Bonds9

About 1-[6-fluoro-2-methoxy-3-methyl-4-[(E)-2-[[2-methyl-4-(trifluoromethoxy)phenyl]methylcarbamoyl]but-2-enoyl]phenyl]piperidine-4-carboxylic acid

1-[6-fluoro-2-methoxy-3-methyl-4-[(E)-2-[[2-methyl-4-(trifluoromethoxy)phenyl]methylcarbamoyl]but-2-enoyl]phenyl]piperidine-4-carboxylic acid (PubChem CID 143521548) has the molecular formula C28H30F4N2O6 and a molecular weight of 566.55 g/mol. Its IUPAC name is 1-[6-fluoro-2-methoxy-3-methyl-4-[(E)-2-[[2-methyl-4-(trifluoromethoxy)phenyl]methylcarbamoyl]but-2-enoyl]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-fluoro-2-methoxy-3-methyl-4-[(E)-2-[[2-methyl-4-(trifluoromethoxy)phenyl]methylcarbamoyl]but-2-enoyl]phenyl]piperidine-4-carboxylic acid
PubChem CID143521548
Molecular FormulaC28H30F4N2O6
Molecular Weight566.55 g/mol
Exact Mass566.20
IUPAC Name1-[6-fluoro-2-methoxy-3-methyl-4-[(E)-2-[[2-methyl-4-(trifluoromethoxy)phenyl]methylcarbamoyl]but-2-enoyl]phenyl]piperidine-4-carboxylic acid
SMILESC/C=C(/C(=O)NCc1ccc(OC(F)(F)F)cc1C)C(=O)c1cc(F)c(N2CCC(C(=O)O)CC2)c(OC)c1C
InChIInChI=1S/C28H30F4N2O6/c1-5-20(26(36)33-14-18-6-7-19(12-15(18)2)40-28(30,31)32)24(35)21-13-22(29)23(25(39-4)16(21)3)34-10-8-17(9-11-34)27(37)38/h5-7,12-13,17H,8-11,14H2,1-4H3,(H,33,36)(H,37,38)/b20-5+
InChIKeyJANIHFODCNRUOU-DENHBWNVSA-N
XLogP5.10
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.55
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-[3-fluoro-10-[(1S,2S)-2-fluorocyclopropyl]-1-methoxy-6-[[2-methyl-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-5-oxo-9,10-dihydro-8H-benzo[8]annulen-2-yl]piperidine-4-carboxylic acid
CID 147971700
[1-[3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]piperidin-4-yl] hydrogen carbonate
CID 87318855
[7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-3-yl] N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 87791660
7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide
CID 59027984
7-[(3R,5S)-4-(2-azidoacetyl)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide
CID 59028075
(E)-2-[4-(3-aminopyrrolidin-1-yl)-5-fluoro-2-methyl-3-[(3-methylnaphthalen-2-yl)methyl]benzoyl]-N-(2-pyrrolidin-1-ylethyl)but-2-enamide
CID 143264723
5-fluoro-3-methoxy-2-methyl-4-(3-methylpyrrolidin-1-yl)benzoic acid
CID 144942115
N-[(2,4-dimethylphenyl)methyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 55582473
1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]piperidine-4-carboxylic acid
CID 119907147
N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 167530793
2-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 66731655
1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]piperidine-4-carboxylic acid
CID 82537845

Frequently Asked Questions

What is the IUPAC name of 1-[6-fluoro-2-methoxy-3-methyl-4-[(E)-2-[[2-methyl-4-(trifluoromethoxy)phenyl]methylcarbamoyl]but-2-enoyl]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-fluoro-2-methoxy-3-methyl-4-[(E)-2-[[2-methyl-4-(trifluoromethoxy)phenyl]methylcarbamoyl]but-2-enoyl]phenyl]piperidine-4-carboxylic acid (CID 143521548) is 1-[6-fluoro-2-methoxy-3-methyl-4-[(E)-2-[[2-methyl-4-(trifluoromethoxy)phenyl]methylcarbamoyl]but-2-enoyl]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-fluoro-2-methoxy-3-methyl-4-[(E)-2-[[2-methyl-4-(trifluoromethoxy)phenyl]methylcarbamoyl]but-2-enoyl]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-fluoro-2-methoxy-3-methyl-4-[(E)-2-[[2-methyl-4-(trifluoromethoxy)phenyl]methylcarbamoyl]but-2-enoyl]phenyl]piperidine-4-carboxylic acid is C/C=C(/C(=O)NCc1ccc(OC(F)(F)F)cc1C)C(=O)c1cc(F)c(N2CCC(C(=O)O)CC2)c(OC)c1C.
What is the InChIKey of 1-[6-fluoro-2-methoxy-3-methyl-4-[(E)-2-[[2-methyl-4-(trifluoromethoxy)phenyl]methylcarbamoyl]but-2-enoyl]phenyl]piperidine-4-carboxylic acid?
The InChIKey is JANIHFODCNRUOU-DENHBWNVSA-N. The full InChI is InChI=1S/C28H30F4N2O6/c1-5-20(26(36)33-14-18-6-7-19(12-15(18)2)40-28(30,31)32)24(35)21-13-22(29)23(25(39-4)16(21)3)34-10-8-17(9-11-34)27(37)38/h5-7,12-13,17H,8-11,14H2,1-4H3,(H,33,36)(H,37,38)/b20-5+.
What are the key properties of 1-[6-fluoro-2-methoxy-3-methyl-4-[(E)-2-[[2-methyl-4-(trifluoromethoxy)phenyl]methylcarbamoyl]but-2-enoyl]phenyl]piperidine-4-carboxylic acid?
1-[6-fluoro-2-methoxy-3-methyl-4-[(E)-2-[[2-methyl-4-(trifluoromethoxy)phenyl]methylcarbamoyl]but-2-enoyl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 566.55 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-fluoro-2-methoxy-3-methyl-4-[(E)-2-[[2-methyl-4-(trifluoromethoxy)phenyl]methylcarbamoyl]but-2-enoyl]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 143521548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).