trans-ethyl (1S,2S)-2-[5-[[3-bromo-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]cyclopropane-1-carboxylate

C19H17BrF3NO3 — CID 135262632

IUPACtrans-ethyl (1S,2S)-2-[5-[[3-bromo-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(OCc2ccc(C(F)(F)F)c(Br)c2)cn1
InChIInChI=1S/C19H17BrF3NO3/c1-2-26-18(25)14-8-13(14)17-6-4-12(9-24-17)27-10-11-3-5-15(16(20)7-11)19(21,22)23/h3-7,9,13-14H,2,8,10H2,1H3/t13-,14-/m0/s1
InChIKeyOVXVQRMBHOSIIR-KBPBESRZSA-N
MW444.25 g/mol
LogP5.11
Rot. Bonds6

About trans-ethyl (1S,2S)-2-[5-[[3-bromo-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[5-[[3-bromo-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]cyclopropane-1-carboxylate (PubChem CID 135262632) has the molecular formula C19H17BrF3NO3 and a molecular weight of 444.25 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[5-[[3-bromo-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[5-[[3-bromo-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]cyclopropane-1-carboxylate
PubChem CID135262632
Molecular FormulaC19H17BrF3NO3
Molecular Weight444.25 g/mol
Exact Mass443.03
IUPAC Nametrans-ethyl (1S,2S)-2-[5-[[3-bromo-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(OCc2ccc(C(F)(F)F)c(Br)c2)cn1
InChIInChI=1S/C19H17BrF3NO3/c1-2-26-18(25)14-8-13(14)17-6-4-12(9-24-17)27-10-11-3-5-15(16(20)7-11)19(21,22)23/h3-7,9,13-14H,2,8,10H2,1H3/t13-,14-/m0/s1
InChIKeyOVXVQRMBHOSIIR-KBPBESRZSA-N
XLogP5.11
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.25
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[5-[[3-bromo-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[5-[[3-bromo-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]cyclopropane-1-carboxylate (CID 135262632) is trans-ethyl (1S,2S)-2-[5-[[3-bromo-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[5-[[3-bromo-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[5-[[3-bromo-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1ccc(OCc2ccc(C(F)(F)F)c(Br)c2)cn1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[5-[[3-bromo-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]cyclopropane-1-carboxylate?
The InChIKey is OVXVQRMBHOSIIR-KBPBESRZSA-N. The full InChI is InChI=1S/C19H17BrF3NO3/c1-2-26-18(25)14-8-13(14)17-6-4-12(9-24-17)27-10-11-3-5-15(16(20)7-11)19(21,22)23/h3-7,9,13-14H,2,8,10H2,1H3/t13-,14-/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[5-[[3-bromo-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[5-[[3-bromo-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]cyclopropane-1-carboxylate has a molecular weight of 444.25 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[5-[[3-bromo-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 135262632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).