trans-(1S,2S)-2-[3-methoxy-5-[N-propyl-3-(trifluoromethyl)anilino]pyridine-2-carbonyl]cyclopropane-1-carboxylic acid

C21H21F3N2O4 — CID 155514039

IUPACtrans-(1S,2S)-2-[3-methoxy-5-[N-propyl-3-(trifluoromethyl)anilino]pyridine-2-carbonyl]cyclopropane-1-carboxylic acid
SMILESCCCN(c1cccc(C(F)(F)F)c1)c1cnc(C(=O)[C@H]2C[C@@H]2C(=O)O)c(OC)c1
InChIInChI=1S/C21H21F3N2O4/c1-3-7-26(13-6-4-5-12(8-13)21(22,23)24)14-9-17(30-2)18(25-11-14)19(27)15-10-16(15)20(28)29/h4-6,8-9,11,15-16H,3,7,10H2,1-2H3,(H,28,29)/t15-,16-/m0/s1
InChIKeyYGTKGVVKDYWICA-HOTGVXAUSA-N
MW422.40 g/mol
LogP4.56
Rot. Bonds8

About trans-(1S,2S)-2-[3-methoxy-5-[N-propyl-3-(trifluoromethyl)anilino]pyridine-2-carbonyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[3-methoxy-5-[N-propyl-3-(trifluoromethyl)anilino]pyridine-2-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 155514039) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is trans-(1S,2S)-2-[3-methoxy-5-[N-propyl-3-(trifluoromethyl)anilino]pyridine-2-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[3-methoxy-5-[N-propyl-3-(trifluoromethyl)anilino]pyridine-2-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID155514039
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Nametrans-(1S,2S)-2-[3-methoxy-5-[N-propyl-3-(trifluoromethyl)anilino]pyridine-2-carbonyl]cyclopropane-1-carboxylic acid
SMILESCCCN(c1cccc(C(F)(F)F)c1)c1cnc(C(=O)[C@H]2C[C@@H]2C(=O)O)c(OC)c1
InChIInChI=1S/C21H21F3N2O4/c1-3-7-26(13-6-4-5-12(8-13)21(22,23)24)14-9-17(30-2)18(25-11-14)19(27)15-10-16(15)20(28)29/h4-6,8-9,11,15-16H,3,7,10H2,1-2H3,(H,28,29)/t15-,16-/m0/s1
InChIKeyYGTKGVVKDYWICA-HOTGVXAUSA-N
XLogP4.56
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 54.56
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-[3-methoxy-5-[N-propyl-3-(trifluoromethyl)anilino]pyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[3-methoxy-5-[N-propyl-3-(trifluoromethyl)anilino]pyridine-2-carbonyl]cyclopropane-1-carboxylic acid (CID 155514039) is trans-(1S,2S)-2-[3-methoxy-5-[N-propyl-3-(trifluoromethyl)anilino]pyridine-2-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[3-methoxy-5-[N-propyl-3-(trifluoromethyl)anilino]pyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[3-methoxy-5-[N-propyl-3-(trifluoromethyl)anilino]pyridine-2-carbonyl]cyclopropane-1-carboxylic acid is CCCN(c1cccc(C(F)(F)F)c1)c1cnc(C(=O)[C@H]2C[C@@H]2C(=O)O)c(OC)c1.
What is the InChIKey of trans-(1S,2S)-2-[3-methoxy-5-[N-propyl-3-(trifluoromethyl)anilino]pyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is YGTKGVVKDYWICA-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-3-7-26(13-6-4-5-12(8-13)21(22,23)24)14-9-17(30-2)18(25-11-14)19(27)15-10-16(15)20(28)29/h4-6,8-9,11,15-16H,3,7,10H2,1-2H3,(H,28,29)/t15-,16-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[3-methoxy-5-[N-propyl-3-(trifluoromethyl)anilino]pyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[3-methoxy-5-[N-propyl-3-(trifluoromethyl)anilino]pyridine-2-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 422.40 g/mol, XLogP of 4.56, 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-[3-methoxy-5-[N-propyl-3-(trifluoromethyl)anilino]pyridine-2-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155514039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).