1-[[4-fluoro-3-[[4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid

C22H28F4N2O3 — CID 90022843

IUPAC1-[[4-fluoro-3-[[4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESCC1CCN(C(C(=O)Nc2cc(CC3(C(=O)O)CC3)ccc2F)C(C)C(F)(F)F)CC1
InChIInChI=1S/C22H28F4N2O3/c1-13-5-9-28(10-6-13)18(14(2)22(24,25)26)19(29)27-17-11-15(3-4-16(17)23)12-21(7-8-21)20(30)31/h3-4,11,13-14,18H,5-10,12H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyMUBGIRXWHIHHCL-UHFFFAOYSA-N
MW444.47 g/mol
LogP4.47
Rot. Bonds7

About 1-[[4-fluoro-3-[[4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid

1-[[4-fluoro-3-[[4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 90022843) has the molecular formula C22H28F4N2O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is 1-[[4-fluoro-3-[[4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-fluoro-3-[[4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
PubChem CID90022843
Molecular FormulaC22H28F4N2O3
Molecular Weight444.47 g/mol
Exact Mass444.20
IUPAC Name1-[[4-fluoro-3-[[4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESCC1CCN(C(C(=O)Nc2cc(CC3(C(=O)O)CC3)ccc2F)C(C)C(F)(F)F)CC1
InChIInChI=1S/C22H28F4N2O3/c1-13-5-9-28(10-6-13)18(14(2)22(24,25)26)19(29)27-17-11-15(3-4-16(17)23)12-21(7-8-21)20(30)31/h3-4,11,13-14,18H,5-10,12H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyMUBGIRXWHIHHCL-UHFFFAOYSA-N
XLogP4.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[4-fluoro-3-[[4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[[3-[[2-cyclopentyl-2-(4-methoxypiperidin-1-yl)acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid
CID 118106517
1-[[3-[[(2S,3R)-2-(4-chlorocyclohexa-1,5-dien-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid
CID 163501229
3-[3-[[2-(6-azaspiro[2.5]octan-6-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid
CID 123363972
2-(4-methylpiperidin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 18078449
1-[[3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid
CID 70143208
1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65422980
(2R)-N-(4-bromo-2-fluorophenyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 9444011
1-[(3-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
CID 65391381
(2S)-N-(2,5-dichlorophenyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 2690347
1-[[4-chloro-3-[[2-(4-chlorophenyl)-2-(3,3-dichlorocyclopentyl)acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 150399646
2-iodopropan-2-yl 1-[[3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylate
CID 118102571
(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 9444041

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-3-[[4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-fluoro-3-[[4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid (CID 90022843) is 1-[[4-fluoro-3-[[4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-fluoro-3-[[4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-fluoro-3-[[4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid is CC1CCN(C(C(=O)Nc2cc(CC3(C(=O)O)CC3)ccc2F)C(C)C(F)(F)F)CC1.
What is the InChIKey of 1-[[4-fluoro-3-[[4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is MUBGIRXWHIHHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F4N2O3/c1-13-5-9-28(10-6-13)18(14(2)22(24,25)26)19(29)27-17-11-15(3-4-16(17)23)12-21(7-8-21)20(30)31/h3-4,11,13-14,18H,5-10,12H2,1-2H3,(H,27,29)(H,30,31).
What are the key properties of 1-[[4-fluoro-3-[[4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
1-[[4-fluoro-3-[[4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 444.47 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-3-[[4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90022843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).