trans-[2-oxo-2-[2-piperidin-1-yl-5-(trifluoromethyl)anilino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate

C19H23F3N2O3 — CID 9230652

IUPACtrans-[2-oxo-2-[2-piperidin-1-yl-5-(trifluoromethyl)anilino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H]1C[C@@H]1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1
InChIInChI=1S/C19H23F3N2O3/c1-12-9-14(12)18(26)27-11-17(25)23-15-10-13(19(20,21)22)5-6-16(15)24-7-3-2-4-8-24/h5-6,10,12,14H,2-4,7-9,11H2,1H3,(H,23,25)/t12-,14-/m0/s1
InChIKeyBVLAOJLZKQHDFO-JSGCOSHPSA-N
MW384.40 g/mol
LogP3.83
Rot. Bonds5

About trans-[2-oxo-2-[2-piperidin-1-yl-5-(trifluoromethyl)anilino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate

trans-[2-oxo-2-[2-piperidin-1-yl-5-(trifluoromethyl)anilino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate (PubChem CID 9230652) has the molecular formula C19H23F3N2O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is trans-[2-oxo-2-[2-piperidin-1-yl-5-(trifluoromethyl)anilino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-oxo-2-[2-piperidin-1-yl-5-(trifluoromethyl)anilino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
PubChem CID9230652
Molecular FormulaC19H23F3N2O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC Nametrans-[2-oxo-2-[2-piperidin-1-yl-5-(trifluoromethyl)anilino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H]1C[C@@H]1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1
InChIInChI=1S/C19H23F3N2O3/c1-12-9-14(12)18(26)27-11-17(25)23-15-10-13(19(20,21)22)5-6-16(15)24-7-3-2-4-8-24/h5-6,10,12,14H,2-4,7-9,11H2,1H3,(H,23,25)/t12-,14-/m0/s1
InChIKeyBVLAOJLZKQHDFO-JSGCOSHPSA-N
XLogP3.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 42896639
2-methyl-N-[3-oxo-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]propyl]cyclopropane-1-carboxamide
CID 55668904
[2-oxo-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]ethyl] 4-oxopentanoate
CID 9199101
2-(4-tert-butylphenoxy)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 3632029
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 55449749
2-(methylamino)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 119828236
2-(2-methylphenoxy)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 1396653
methyl 4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butanoate
CID 108808751
2-(methylamino)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 119830300
2-(2-methoxyphenoxy)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 7581490
2-(4-propan-2-ylphenoxy)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 5189978
2-(4-aminophenyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 119828224

Frequently Asked Questions

What is the IUPAC name of trans-[2-oxo-2-[2-piperidin-1-yl-5-(trifluoromethyl)anilino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-oxo-2-[2-piperidin-1-yl-5-(trifluoromethyl)anilino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate (CID 9230652) is trans-[2-oxo-2-[2-piperidin-1-yl-5-(trifluoromethyl)anilino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-oxo-2-[2-piperidin-1-yl-5-(trifluoromethyl)anilino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-oxo-2-[2-piperidin-1-yl-5-(trifluoromethyl)anilino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate is C[C@H]1C[C@@H]1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1.
What is the InChIKey of trans-[2-oxo-2-[2-piperidin-1-yl-5-(trifluoromethyl)anilino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The InChIKey is BVLAOJLZKQHDFO-JSGCOSHPSA-N. The full InChI is InChI=1S/C19H23F3N2O3/c1-12-9-14(12)18(26)27-11-17(25)23-15-10-13(19(20,21)22)5-6-16(15)24-7-3-2-4-8-24/h5-6,10,12,14H,2-4,7-9,11H2,1H3,(H,23,25)/t12-,14-/m0/s1.
What are the key properties of trans-[2-oxo-2-[2-piperidin-1-yl-5-(trifluoromethyl)anilino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
trans-[2-oxo-2-[2-piperidin-1-yl-5-(trifluoromethyl)anilino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate has a molecular weight of 384.40 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-oxo-2-[2-piperidin-1-yl-5-(trifluoromethyl)anilino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 9230652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).