trans-ethyl (1S,2S)-2-[6-[[3-bromo-4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]cyclopropane-1-carboxylate

C19H18BrF3N2O2 — CID 139367416

IUPACtrans-ethyl (1S,2S)-2-[6-[[3-bromo-4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(NCc2ccc(C(F)(F)F)c(Br)c2)nc1
InChIInChI=1S/C19H18BrF3N2O2/c1-2-27-18(26)14-8-13(14)12-4-6-17(25-10-12)24-9-11-3-5-15(16(20)7-11)19(21,22)23/h3-7,10,13-14H,2,8-9H2,1H3,(H,24,25)/t13-,14+/m1/s1
InChIKeySEJOPPMOQMTVJZ-KGLIPLIRSA-N
MW443.26 g/mol
LogP5.14
Rot. Bonds6

About trans-ethyl (1S,2S)-2-[6-[[3-bromo-4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[6-[[3-bromo-4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]cyclopropane-1-carboxylate (PubChem CID 139367416) has the molecular formula C19H18BrF3N2O2 and a molecular weight of 443.26 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[6-[[3-bromo-4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[6-[[3-bromo-4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]cyclopropane-1-carboxylate
PubChem CID139367416
Molecular FormulaC19H18BrF3N2O2
Molecular Weight443.26 g/mol
Exact Mass442.05
IUPAC Nametrans-ethyl (1S,2S)-2-[6-[[3-bromo-4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(NCc2ccc(C(F)(F)F)c(Br)c2)nc1
InChIInChI=1S/C19H18BrF3N2O2/c1-2-27-18(26)14-8-13(14)12-4-6-17(25-10-12)24-9-11-3-5-15(16(20)7-11)19(21,22)23/h3-7,10,13-14H,2,8-9H2,1H3,(H,24,25)/t13-,14+/m1/s1
InChIKeySEJOPPMOQMTVJZ-KGLIPLIRSA-N
XLogP5.14
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.26
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[6-[[3-bromo-4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[6-[[3-bromo-4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]cyclopropane-1-carboxylate (CID 139367416) is trans-ethyl (1S,2S)-2-[6-[[3-bromo-4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[6-[[3-bromo-4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[6-[[3-bromo-4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1ccc(NCc2ccc(C(F)(F)F)c(Br)c2)nc1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[6-[[3-bromo-4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]cyclopropane-1-carboxylate?
The InChIKey is SEJOPPMOQMTVJZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H18BrF3N2O2/c1-2-27-18(26)14-8-13(14)12-4-6-17(25-10-12)24-9-11-3-5-15(16(20)7-11)19(21,22)23/h3-7,10,13-14H,2,8-9H2,1H3,(H,24,25)/t13-,14+/m1/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[6-[[3-bromo-4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[6-[[3-bromo-4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]cyclopropane-1-carboxylate has a molecular weight of 443.26 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[6-[[3-bromo-4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 139367416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).