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

C22H22F4N2O4 — CID 122670103

IUPACtrans-(1S,2S)-2-[5-[2-fluoro-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(N(CC(C)C)c2cc(C(F)(F)F)ccc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C22H22F4N2O4/c1-11(2)10-28(17-6-12(22(24,25)26)4-5-16(17)23)13-7-18(32-3)19(27-9-13)20(29)14-8-15(14)21(30)31/h4-7,9,11,14-15H,8,10H2,1-3H3,(H,30,31)/t14-,15-/m0/s1
InChIKeySFZPOGKZJSDOJR-GJZGRUSLSA-N
MW454.42 g/mol
LogP4.95
Rot. Bonds8

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

trans-(1S,2S)-2-[5-[2-fluoro-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 122670103) has the molecular formula C22H22F4N2O4 and a molecular weight of 454.42 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[2-fluoro-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-[2-fluoro-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID122670103
Molecular FormulaC22H22F4N2O4
Molecular Weight454.42 g/mol
Exact Mass454.15
IUPAC Nametrans-(1S,2S)-2-[5-[2-fluoro-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(N(CC(C)C)c2cc(C(F)(F)F)ccc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C22H22F4N2O4/c1-11(2)10-28(17-6-12(22(24,25)26)4-5-16(17)23)13-7-18(32-3)19(27-9-13)20(29)14-8-15(14)21(30)31/h4-7,9,11,14-15H,8,10H2,1-3H3,(H,30,31)/t14-,15-/m0/s1
InChIKeySFZPOGKZJSDOJR-GJZGRUSLSA-N
XLogP4.95
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 ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[2-fluoro-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[5-[2-fluoro-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid (CID 122670103) is trans-(1S,2S)-2-[5-[2-fluoro-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[5-[2-fluoro-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[5-[2-fluoro-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid is COc1cc(N(CC(C)C)c2cc(C(F)(F)F)ccc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-[5-[2-fluoro-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is SFZPOGKZJSDOJR-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H22F4N2O4/c1-11(2)10-28(17-6-12(22(24,25)26)4-5-16(17)23)13-7-18(32-3)19(27-9-13)20(29)14-8-15(14)21(30)31/h4-7,9,11,14-15H,8,10H2,1-3H3,(H,30,31)/t14-,15-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[2-fluoro-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[2-fluoro-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 454.42 g/mol, XLogP of 4.95, 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-[2-fluoro-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122670103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).