ethyl (1S,2R,3R)-2-(2-fluorophenyl)-3-[6-(2,2,2-trifluoroethylamino)-3-pyridinyl]cyclopropane-1-carboxylate

C19H18F4N2O2 — CID 90211939

IUPACethyl (1S,2R,3R)-2-(2-fluorophenyl)-3-[6-(2,2,2-trifluoroethylamino)-3-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccc(NCC(F)(F)F)nc2)[C@H]1c1ccccc1F
InChIInChI=1S/C19H18F4N2O2/c1-2-27-18(26)17-15(16(17)12-5-3-4-6-13(12)20)11-7-8-14(24-9-11)25-10-19(21,22)23/h3-9,15-17H,2,10H2,1H3,(H,24,25)/t15-,16-,17+/m1/s1
InChIKeyJKBDNXALPUGPJZ-ZACQAIPSSA-N
MW382.36 g/mol
LogP4.26
Rot. Bonds6

About ethyl (1S,2R,3R)-2-(2-fluorophenyl)-3-[6-(2,2,2-trifluoroethylamino)-3-pyridinyl]cyclopropane-1-carboxylate

ethyl (1S,2R,3R)-2-(2-fluorophenyl)-3-[6-(2,2,2-trifluoroethylamino)-3-pyridinyl]cyclopropane-1-carboxylate (PubChem CID 90211939) has the molecular formula C19H18F4N2O2 and a molecular weight of 382.36 g/mol. Its IUPAC name is ethyl (1S,2R,3R)-2-(2-fluorophenyl)-3-[6-(2,2,2-trifluoroethylamino)-3-pyridinyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R)-2-(2-fluorophenyl)-3-[6-(2,2,2-trifluoroethylamino)-3-pyridinyl]cyclopropane-1-carboxylate
PubChem CID90211939
Molecular FormulaC19H18F4N2O2
Molecular Weight382.36 g/mol
Exact Mass382.13
IUPAC Nameethyl (1S,2R,3R)-2-(2-fluorophenyl)-3-[6-(2,2,2-trifluoroethylamino)-3-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccc(NCC(F)(F)F)nc2)[C@H]1c1ccccc1F
InChIInChI=1S/C19H18F4N2O2/c1-2-27-18(26)17-15(16(17)12-5-3-4-6-13(12)20)11-7-8-14(24-9-11)25-10-19(21,22)23/h3-9,15-17H,2,10H2,1H3,(H,24,25)/t15-,16-,17+/m1/s1
InChIKeyJKBDNXALPUGPJZ-ZACQAIPSSA-N
XLogP4.26
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,2R,3R)-2-(2-fluorophenyl)-3-[6-(2,2,2-trifluoroethylamino)-3-pyridinyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R)-2-(2-fluorophenyl)-3-[6-(2,2,2-trifluoroethylamino)-3-pyridinyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,3R)-2-(2-fluorophenyl)-3-[6-(2,2,2-trifluoroethylamino)-3-pyridinyl]cyclopropane-1-carboxylate (CID 90211939) is ethyl (1S,2R,3R)-2-(2-fluorophenyl)-3-[6-(2,2,2-trifluoroethylamino)-3-pyridinyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R)-2-(2-fluorophenyl)-3-[6-(2,2,2-trifluoroethylamino)-3-pyridinyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R)-2-(2-fluorophenyl)-3-[6-(2,2,2-trifluoroethylamino)-3-pyridinyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1[C@H](c2ccc(NCC(F)(F)F)nc2)[C@H]1c1ccccc1F.
What is the InChIKey of ethyl (1S,2R,3R)-2-(2-fluorophenyl)-3-[6-(2,2,2-trifluoroethylamino)-3-pyridinyl]cyclopropane-1-carboxylate?
The InChIKey is JKBDNXALPUGPJZ-ZACQAIPSSA-N. The full InChI is InChI=1S/C19H18F4N2O2/c1-2-27-18(26)17-15(16(17)12-5-3-4-6-13(12)20)11-7-8-14(24-9-11)25-10-19(21,22)23/h3-9,15-17H,2,10H2,1H3,(H,24,25)/t15-,16-,17+/m1/s1.
What are the key properties of ethyl (1S,2R,3R)-2-(2-fluorophenyl)-3-[6-(2,2,2-trifluoroethylamino)-3-pyridinyl]cyclopropane-1-carboxylate?
ethyl (1S,2R,3R)-2-(2-fluorophenyl)-3-[6-(2,2,2-trifluoroethylamino)-3-pyridinyl]cyclopropane-1-carboxylate has a molecular weight of 382.36 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R)-2-(2-fluorophenyl)-3-[6-(2,2,2-trifluoroethylamino)-3-pyridinyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 90211939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).