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

C22H21F5N2O4 — CID 155565891

IUPACtrans-(1S,2S)-2-[5-[2-fluoro-N-(2-fluoro-2-methylpropyl)-5-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(N(CC(C)(C)F)c2cc(C(F)(F)F)ccc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C22H21F5N2O4/c1-21(2,24)10-29(16-6-11(22(25,26)27)4-5-15(16)23)12-7-17(33-3)18(28-9-12)19(30)13-8-14(13)20(31)32/h4-7,9,13-14H,8,10H2,1-3H3,(H,31,32)/t13-,14-/m0/s1
InChIKeyOJQDKIBGNLANTD-KBPBESRZSA-N
MW472.41 g/mol
LogP5.04
Rot. Bonds8

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

trans-(1S,2S)-2-[5-[2-fluoro-N-(2-fluoro-2-methylpropyl)-5-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 155565891) has the molecular formula C22H21F5N2O4 and a molecular weight of 472.41 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[2-fluoro-N-(2-fluoro-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-fluoro-2-methylpropyl)-5-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID155565891
Molecular FormulaC22H21F5N2O4
Molecular Weight472.41 g/mol
Exact Mass472.14
IUPAC Nametrans-(1S,2S)-2-[5-[2-fluoro-N-(2-fluoro-2-methylpropyl)-5-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(N(CC(C)(C)F)c2cc(C(F)(F)F)ccc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C22H21F5N2O4/c1-21(2,24)10-29(16-6-11(22(25,26)27)4-5-15(16)23)12-7-17(33-3)18(28-9-12)19(30)13-8-14(13)20(31)32/h4-7,9,13-14H,8,10H2,1-3H3,(H,31,32)/t13-,14-/m0/s1
InChIKeyOJQDKIBGNLANTD-KBPBESRZSA-N
XLogP5.04
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.41
LogP ≤ 55.04
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-fluoro-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-fluoro-2-methylpropyl)-5-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid (CID 155565891) is trans-(1S,2S)-2-[5-[2-fluoro-N-(2-fluoro-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-fluoro-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-fluoro-2-methylpropyl)-5-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid is COc1cc(N(CC(C)(C)F)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-fluoro-2-methylpropyl)-5-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is OJQDKIBGNLANTD-KBPBESRZSA-N. The full InChI is InChI=1S/C22H21F5N2O4/c1-21(2,24)10-29(16-6-11(22(25,26)27)4-5-15(16)23)12-7-17(33-3)18(28-9-12)19(30)13-8-14(13)20(31)32/h4-7,9,13-14H,8,10H2,1-3H3,(H,31,32)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[2-fluoro-N-(2-fluoro-2-methylpropyl)-5-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[2-fluoro-N-(2-fluoro-2-methylpropyl)-5-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 472.41 g/mol, XLogP of 5.04, 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-fluoro-2-methylpropyl)-5-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155565891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).