methyl N-[1-[4-[(1R,3Z)-3-[[6-(trifluoromethyl)-2-pyridinyl]methylidene]cyclopentyl]oxyphenyl]ethenyl]carbamate

C22H21F3N2O3 — CID 162566586

IUPACmethyl N-[1-[4-[(1R,3Z)-3-[[6-(trifluoromethyl)-2-pyridinyl]methylidene]cyclopentyl]oxyphenyl]ethenyl]carbamate
SMILESC=C(NC(=O)OC)c1ccc(O[C@@H]2CC/C(=C/c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C22H21F3N2O3/c1-14(26-21(28)29-2)16-7-10-18(11-8-16)30-19-9-6-15(13-19)12-17-4-3-5-20(27-17)22(23,24)25/h3-5,7-8,10-12,19H,1,6,9,13H2,2H3,(H,26,28)/b15-12-/t19-/m1/s1
InChIKeyVMDRCFQHCFCYTA-LJQBUTKESA-N
MW418.42 g/mol
LogP5.44
Rot. Bonds5

About methyl N-[1-[4-[(1R,3Z)-3-[[6-(trifluoromethyl)-2-pyridinyl]methylidene]cyclopentyl]oxyphenyl]ethenyl]carbamate

methyl N-[1-[4-[(1R,3Z)-3-[[6-(trifluoromethyl)-2-pyridinyl]methylidene]cyclopentyl]oxyphenyl]ethenyl]carbamate (PubChem CID 162566586) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is methyl N-[1-[4-[(1R,3Z)-3-[[6-(trifluoromethyl)-2-pyridinyl]methylidene]cyclopentyl]oxyphenyl]ethenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-[(1R,3Z)-3-[[6-(trifluoromethyl)-2-pyridinyl]methylidene]cyclopentyl]oxyphenyl]ethenyl]carbamate
PubChem CID162566586
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Namemethyl N-[1-[4-[(1R,3Z)-3-[[6-(trifluoromethyl)-2-pyridinyl]methylidene]cyclopentyl]oxyphenyl]ethenyl]carbamate
SMILESC=C(NC(=O)OC)c1ccc(O[C@@H]2CC/C(=C/c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C22H21F3N2O3/c1-14(26-21(28)29-2)16-7-10-18(11-8-16)30-19-9-6-15(13-19)12-17-4-3-5-20(27-17)22(23,24)25/h3-5,7-8,10-12,19H,1,6,9,13H2,2H3,(H,26,28)/b15-12-/t19-/m1/s1
InChIKeyVMDRCFQHCFCYTA-LJQBUTKESA-N
XLogP5.44
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-[(1R,3Z)-3-[[6-(trifluoromethyl)-2-pyridinyl]methylidene]cyclopentyl]oxyphenyl]ethenyl]carbamate?
The IUPAC name of methyl N-[1-[4-[(1R,3Z)-3-[[6-(trifluoromethyl)-2-pyridinyl]methylidene]cyclopentyl]oxyphenyl]ethenyl]carbamate (CID 162566586) is methyl N-[1-[4-[(1R,3Z)-3-[[6-(trifluoromethyl)-2-pyridinyl]methylidene]cyclopentyl]oxyphenyl]ethenyl]carbamate.
What is the SMILES notation for methyl N-[1-[4-[(1R,3Z)-3-[[6-(trifluoromethyl)-2-pyridinyl]methylidene]cyclopentyl]oxyphenyl]ethenyl]carbamate?
The canonical SMILES for methyl N-[1-[4-[(1R,3Z)-3-[[6-(trifluoromethyl)-2-pyridinyl]methylidene]cyclopentyl]oxyphenyl]ethenyl]carbamate is C=C(NC(=O)OC)c1ccc(O[C@@H]2CC/C(=C/c3cccc(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of methyl N-[1-[4-[(1R,3Z)-3-[[6-(trifluoromethyl)-2-pyridinyl]methylidene]cyclopentyl]oxyphenyl]ethenyl]carbamate?
The InChIKey is VMDRCFQHCFCYTA-LJQBUTKESA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-14(26-21(28)29-2)16-7-10-18(11-8-16)30-19-9-6-15(13-19)12-17-4-3-5-20(27-17)22(23,24)25/h3-5,7-8,10-12,19H,1,6,9,13H2,2H3,(H,26,28)/b15-12-/t19-/m1/s1.
What are the key properties of methyl N-[1-[4-[(1R,3Z)-3-[[6-(trifluoromethyl)-2-pyridinyl]methylidene]cyclopentyl]oxyphenyl]ethenyl]carbamate?
methyl N-[1-[4-[(1R,3Z)-3-[[6-(trifluoromethyl)-2-pyridinyl]methylidene]cyclopentyl]oxyphenyl]ethenyl]carbamate has a molecular weight of 418.42 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-[(1R,3Z)-3-[[6-(trifluoromethyl)-2-pyridinyl]methylidene]cyclopentyl]oxyphenyl]ethenyl]carbamate is sourced from PubChem (CID 162566586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).