trans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trifluorophenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

C22H16F4N2O2 — CID 156596040

IUPACtrans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trifluorophenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1c1ccc(NCc2cc(-c3c(F)cc(F)cc3F)ccc2F)cn1
InChIInChI=1S/C22H16F4N2O2/c23-13-6-18(25)21(19(26)7-13)11-1-3-17(24)12(5-11)9-27-14-2-4-20(28-10-14)15-8-16(15)22(29)30/h1-7,10,15-16,27H,8-9H2,(H,29,30)/t15-,16-/m0/s1
InChIKeyLURPRJKBSBLCFA-HOTGVXAUSA-N
MW416.37 g/mol
LogP5.11
Rot. Bonds6

About trans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trifluorophenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trifluorophenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 156596040) has the molecular formula C22H16F4N2O2 and a molecular weight of 416.37 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trifluorophenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trifluorophenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
PubChem CID156596040
Molecular FormulaC22H16F4N2O2
Molecular Weight416.37 g/mol
Exact Mass416.11
IUPAC Nametrans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trifluorophenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1c1ccc(NCc2cc(-c3c(F)cc(F)cc3F)ccc2F)cn1
InChIInChI=1S/C22H16F4N2O2/c23-13-6-18(25)21(19(26)7-13)11-1-3-17(24)12(5-11)9-27-14-2-4-20(28-10-14)15-8-16(15)22(29)30/h1-7,10,15-16,27H,8-9H2,(H,29,30)/t15-,16-/m0/s1
InChIKeyLURPRJKBSBLCFA-HOTGVXAUSA-N
XLogP5.11
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.37
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trifluorophenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trifluorophenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 156596040) is trans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trifluorophenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trifluorophenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trifluorophenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@@H]1c1ccc(NCc2cc(-c3c(F)cc(F)cc3F)ccc2F)cn1.
What is the InChIKey of trans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trifluorophenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The InChIKey is LURPRJKBSBLCFA-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H16F4N2O2/c23-13-6-18(25)21(19(26)7-13)11-1-3-17(24)12(5-11)9-27-14-2-4-20(28-10-14)15-8-16(15)22(29)30/h1-7,10,15-16,27H,8-9H2,(H,29,30)/t15-,16-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trifluorophenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trifluorophenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 416.37 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trifluorophenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 156596040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).