trans-(1S,2S)-2-[5-[N-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid

C22H22F4N2O4 — CID 155513699

IUPACtrans-(1S,2S)-2-[5-[N-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(N(CC(C)(C)F)c2cccc(C(F)(F)F)c2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C22H22F4N2O4/c1-21(2,23)11-28(13-6-4-5-12(7-13)22(24,25)26)14-8-17(32-3)18(27-10-14)19(29)15-9-16(15)20(30)31/h4-8,10,15-16H,9,11H2,1-3H3,(H,30,31)/t15-,16-/m0/s1
InChIKeyZKIZDTFGAWZLHH-HOTGVXAUSA-N
MW454.42 g/mol
LogP4.90
Rot. Bonds8

About trans-(1S,2S)-2-[5-[N-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[5-[N-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 155513699) has the molecular formula C22H22F4N2O4 and a molecular weight of 454.42 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[N-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-[N-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID155513699
Molecular FormulaC22H22F4N2O4
Molecular Weight454.42 g/mol
Exact Mass454.15
IUPAC Nametrans-(1S,2S)-2-[5-[N-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(N(CC(C)(C)F)c2cccc(C(F)(F)F)c2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C22H22F4N2O4/c1-21(2,23)11-28(13-6-4-5-12(7-13)22(24,25)26)14-8-17(32-3)18(27-10-14)19(29)15-9-16(15)20(30)31/h4-8,10,15-16H,9,11H2,1-3H3,(H,30,31)/t15-,16-/m0/s1
InChIKeyZKIZDTFGAWZLHH-HOTGVXAUSA-N
XLogP4.90
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze trans-(1S,2S)-2-[5-[N-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[N-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[5-[N-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid (CID 155513699) is trans-(1S,2S)-2-[5-[N-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[5-[N-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[5-[N-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid is COc1cc(N(CC(C)(C)F)c2cccc(C(F)(F)F)c2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-[5-[N-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZKIZDTFGAWZLHH-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H22F4N2O4/c1-21(2,23)11-28(13-6-4-5-12(7-13)22(24,25)26)14-8-17(32-3)18(27-10-14)19(29)15-9-16(15)20(30)31/h4-8,10,15-16H,9,11H2,1-3H3,(H,30,31)/t15-,16-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[N-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[N-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 454.42 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[5-[N-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155513699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).