trans-(1S,2S)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]oxetan-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide

C20H20F2N2O3 — CID 172583829

IUPACtrans-(1S,2S)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]oxetan-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(NCC1(c2cccc(OC(F)F)n2)CCO1)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C20H20F2N2O3/c21-19(22)27-17-8-4-7-16(24-17)20(9-10-26-20)12-23-18(25)15-11-14(15)13-5-2-1-3-6-13/h1-8,14-15,19H,9-12H2,(H,23,25)/t14-,15+,20?/m1/s1
InChIKeyCLOKUARBWMRZLO-FKTKBCEVSA-N
MW374.39 g/mol
LogP3.22
Rot. Bonds7

About trans-(1S,2S)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]oxetan-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]oxetan-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 172583829) has the molecular formula C20H20F2N2O3 and a molecular weight of 374.39 g/mol. Its IUPAC name is trans-(1S,2S)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]oxetan-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]oxetan-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID172583829
Molecular FormulaC20H20F2N2O3
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Nametrans-(1S,2S)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]oxetan-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(NCC1(c2cccc(OC(F)F)n2)CCO1)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C20H20F2N2O3/c21-19(22)27-17-8-4-7-16(24-17)20(9-10-26-20)12-23-18(25)15-11-14(15)13-5-2-1-3-6-13/h1-8,14-15,19H,9-12H2,(H,23,25)/t14-,15+,20?/m1/s1
InChIKeyCLOKUARBWMRZLO-FKTKBCEVSA-N
XLogP3.22
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]oxetan-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]oxetan-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide (CID 172583829) is trans-(1S,2S)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]oxetan-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]oxetan-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]oxetan-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide is O=C(NCC1(c2cccc(OC(F)F)n2)CCO1)[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of trans-(1S,2S)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]oxetan-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is CLOKUARBWMRZLO-FKTKBCEVSA-N. The full InChI is InChI=1S/C20H20F2N2O3/c21-19(22)27-17-8-4-7-16(24-17)20(9-10-26-20)12-23-18(25)15-11-14(15)13-5-2-1-3-6-13/h1-8,14-15,19H,9-12H2,(H,23,25)/t14-,15+,20?/m1/s1.
What are the key properties of trans-(1S,2S)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]oxetan-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]oxetan-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 374.39 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]oxetan-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 172583829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).