trans-(1S,2S)-N-[(2S)-2-(3-chlorophenyl)-2-(cyanomethoxy)ethyl]-2-phenylcyclopropane-1-carboxamide

C20H19ClN2O2 — CID 172583568

IUPACtrans-(1S,2S)-N-[(2S)-2-(3-chlorophenyl)-2-(cyanomethoxy)ethyl]-2-phenylcyclopropane-1-carboxamide
SMILESN#CCO[C@H](CNC(=O)[C@H]1C[C@@H]1c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C20H19ClN2O2/c21-16-8-4-7-15(11-16)19(25-10-9-22)13-23-20(24)18-12-17(18)14-5-2-1-3-6-14/h1-8,11,17-19H,10,12-13H2,(H,23,24)/t17-,18+,19-/m1/s1
InChIKeyOCCRAEWGKDVOMO-CEXWTWQISA-N
MW354.84 g/mol
LogP3.84
Rot. Bonds7

About trans-(1S,2S)-N-[(2S)-2-(3-chlorophenyl)-2-(cyanomethoxy)ethyl]-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(2S)-2-(3-chlorophenyl)-2-(cyanomethoxy)ethyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 172583568) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(2S)-2-(3-chlorophenyl)-2-(cyanomethoxy)ethyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(2S)-2-(3-chlorophenyl)-2-(cyanomethoxy)ethyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID172583568
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Nametrans-(1S,2S)-N-[(2S)-2-(3-chlorophenyl)-2-(cyanomethoxy)ethyl]-2-phenylcyclopropane-1-carboxamide
SMILESN#CCO[C@H](CNC(=O)[C@H]1C[C@@H]1c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C20H19ClN2O2/c21-16-8-4-7-15(11-16)19(25-10-9-22)13-23-20(24)18-12-17(18)14-5-2-1-3-6-14/h1-8,11,17-19H,10,12-13H2,(H,23,24)/t17-,18+,19-/m1/s1
InChIKeyOCCRAEWGKDVOMO-CEXWTWQISA-N
XLogP3.84
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(2S)-2-(3-chlorophenyl)-2-(cyanomethoxy)ethyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(2S)-2-(3-chlorophenyl)-2-(cyanomethoxy)ethyl]-2-phenylcyclopropane-1-carboxamide (CID 172583568) is trans-(1S,2S)-N-[(2S)-2-(3-chlorophenyl)-2-(cyanomethoxy)ethyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(2S)-2-(3-chlorophenyl)-2-(cyanomethoxy)ethyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(2S)-2-(3-chlorophenyl)-2-(cyanomethoxy)ethyl]-2-phenylcyclopropane-1-carboxamide is N#CCO[C@H](CNC(=O)[C@H]1C[C@@H]1c1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of trans-(1S,2S)-N-[(2S)-2-(3-chlorophenyl)-2-(cyanomethoxy)ethyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is OCCRAEWGKDVOMO-CEXWTWQISA-N. The full InChI is InChI=1S/C20H19ClN2O2/c21-16-8-4-7-15(11-16)19(25-10-9-22)13-23-20(24)18-12-17(18)14-5-2-1-3-6-14/h1-8,11,17-19H,10,12-13H2,(H,23,24)/t17-,18+,19-/m1/s1.
What are the key properties of trans-(1S,2S)-N-[(2S)-2-(3-chlorophenyl)-2-(cyanomethoxy)ethyl]-2-phenylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(2S)-2-(3-chlorophenyl)-2-(cyanomethoxy)ethyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 354.84 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(2S)-2-(3-chlorophenyl)-2-(cyanomethoxy)ethyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 172583568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).