methyl N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate

C20H22F3N3O3 — CID 91668864

IUPACmethyl N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate
SMILESCOC(=O)N[C@@H](C)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C20H22F3N3O3/c1-13(24-19(27)28-2)14-6-8-15(9-7-14)29-16-10-11-26(12-16)18-5-3-4-17(25-18)20(21,22)23/h3-9,13,16H,10-12H2,1-2H3,(H,24,27)/t13-,16?/m0/s1
InChIKeyOZYPBZNXLHWTBT-KNVGNIICSA-N
MW409.41 g/mol
LogP4.18
Rot. Bonds5

About methyl N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate

methyl N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate (PubChem CID 91668864) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is methyl N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate
PubChem CID91668864
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Namemethyl N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate
SMILESCOC(=O)N[C@@H](C)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C20H22F3N3O3/c1-13(24-19(27)28-2)14-6-8-15(9-7-14)29-16-10-11-26(12-16)18-5-3-4-17(25-18)20(21,22)23/h3-9,13,16H,10-12H2,1-2H3,(H,24,27)/t13-,16?/m0/s1
InChIKeyOZYPBZNXLHWTBT-KNVGNIICSA-N
XLogP4.18
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate?
The IUPAC name of methyl N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate (CID 91668864) is methyl N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate is COC(=O)N[C@@H](C)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of methyl N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate?
The InChIKey is OZYPBZNXLHWTBT-KNVGNIICSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c1-13(24-19(27)28-2)14-6-8-15(9-7-14)29-16-10-11-26(12-16)18-5-3-4-17(25-18)20(21,22)23/h3-9,13,16H,10-12H2,1-2H3,(H,24,27)/t13-,16?/m0/s1.
What are the key properties of methyl N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate?
methyl N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate has a molecular weight of 409.41 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate is sourced from PubChem (CID 91668864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).