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

C32H33F5N2O6 — CID 147971700

IUPAC1-[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
SMILESCOc1c2c(cc(F)c1N1CCC(C(=O)O)CC1)C(=O)C(C(=O)NCc1ccc(OC(F)(F)F)cc1C)=CCCC2[C@@H]1C[C@@H]1F
InChIInChI=1S/C32H33F5N2O6/c1-16-12-19(45-32(35,36)37)7-6-18(16)15-38-30(41)21-5-3-4-20(22-13-24(22)33)26-23(28(21)40)14-25(34)27(29(26)44-2)39-10-8-17(9-11-39)31(42)43/h5-7,12,14,17,20,22,24H,3-4,8-11,13,15H2,1-2H3,(H,38,41)(H,42,43)/t20?,22-,24-/m0/s1
InChIKeyIRLVTZHXZGDSNX-HEIGWGIGSA-N
MW636.61 g/mol
LogP6.00
Rot. Bonds8

About 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

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 (PubChem CID 147971700) has the molecular formula C32H33F5N2O6 and a molecular weight of 636.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID147971700
Molecular FormulaC32H33F5N2O6
Molecular Weight636.61 g/mol
Exact Mass636.23
IUPAC Name1-[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
SMILESCOc1c2c(cc(F)c1N1CCC(C(=O)O)CC1)C(=O)C(C(=O)NCc1ccc(OC(F)(F)F)cc1C)=CCCC2[C@@H]1C[C@@H]1F
InChIInChI=1S/C32H33F5N2O6/c1-16-12-19(45-32(35,36)37)7-6-18(16)15-38-30(41)21-5-3-4-20(22-13-24(22)33)26-23(28(21)40)14-25(34)27(29(26)44-2)39-10-8-17(9-11-39)31(42)43/h5-7,12,14,17,20,22,24H,3-4,8-11,13,15H2,1-2H3,(H,38,41)(H,42,43)/t20?,22-,24-/m0/s1
InChIKeyIRLVTZHXZGDSNX-HEIGWGIGSA-N
XLogP6.00
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.61
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(10R)-2-[(3aS,6S,6aR)-3a-amino-6-fluoro-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-fluoro-10-[(2S)-2-fluorocyclopropyl]-1-methoxy-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid
CID 153174864
[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-(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
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
N-[(2,4-dimethylphenyl)methyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 55582473
2-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 66731655
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-cyanoethyl)-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 44544008
N-cyclopropylacetamide;N-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxamide
CID 170731606

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c2c(cc(F)c1N1CCC(C(=O)O)CC1)C(=O)C(C(=O)NCc1ccc(OC(F)(F)F)cc1C)=CCCC2[C@@H]1C[C@@H]1F.
What is the InChIKey of 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?
The InChIKey is IRLVTZHXZGDSNX-HEIGWGIGSA-N. The full InChI is InChI=1S/C32H33F5N2O6/c1-16-12-19(45-32(35,36)37)7-6-18(16)15-38-30(41)21-5-3-4-20(22-13-24(22)33)26-23(28(21)40)14-25(34)27(29(26)44-2)39-10-8-17(9-11-39)31(42)43/h5-7,12,14,17,20,22,24H,3-4,8-11,13,15H2,1-2H3,(H,38,41)(H,42,43)/t20?,22-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 636.61 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147971700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).