2,6-dimethoxy-N-[(1S,2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]benzamide

C20H22F3N3O3 — CID 118308116

IUPAC2,6-dimethoxy-N-[(1S,2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]benzamide
SMILESCOc1cccc(OC)c1C(=O)N[C@H]1CCC[C@@H]1Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C20H22F3N3O3/c1-28-14-8-4-9-15(29-2)18(14)19(27)25-13-7-3-6-12(13)24-17-11-5-10-16(26-17)20(21,22)23/h4-5,8-13H,3,6-7H2,1-2H3,(H,24,26)(H,25,27)/t12-,13-/m0/s1
InChIKeyHVQSWWJIDZBBRV-STQMWFEESA-N
MW409.41 g/mol
LogP3.88
Rot. Bonds6

About 2,6-dimethoxy-N-[(1S,2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]benzamide

2,6-dimethoxy-N-[(1S,2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]benzamide (PubChem CID 118308116) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[(1S,2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]benzamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-[(1S,2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]benzamide
PubChem CID118308116
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Name2,6-dimethoxy-N-[(1S,2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]benzamide
SMILESCOc1cccc(OC)c1C(=O)N[C@H]1CCC[C@@H]1Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C20H22F3N3O3/c1-28-14-8-4-9-15(29-2)18(14)19(27)25-13-7-3-6-12(13)24-17-11-5-10-16(26-17)20(21,22)23/h4-5,8-13H,3,6-7H2,1-2H3,(H,24,26)(H,25,27)/t12-,13-/m0/s1
InChIKeyHVQSWWJIDZBBRV-STQMWFEESA-N
XLogP3.88
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[(1S,2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]benzamide?
The IUPAC name of 2,6-dimethoxy-N-[(1S,2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]benzamide (CID 118308116) is 2,6-dimethoxy-N-[(1S,2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]benzamide.
What is the SMILES notation for 2,6-dimethoxy-N-[(1S,2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]benzamide?
The canonical SMILES for 2,6-dimethoxy-N-[(1S,2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]benzamide is COc1cccc(OC)c1C(=O)N[C@H]1CCC[C@@H]1Nc1cccc(C(F)(F)F)n1.
What is the InChIKey of 2,6-dimethoxy-N-[(1S,2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]benzamide?
The InChIKey is HVQSWWJIDZBBRV-STQMWFEESA-N. The full InChI is InChI=1S/C20H22F3N3O3/c1-28-14-8-4-9-15(29-2)18(14)19(27)25-13-7-3-6-12(13)24-17-11-5-10-16(26-17)20(21,22)23/h4-5,8-13H,3,6-7H2,1-2H3,(H,24,26)(H,25,27)/t12-,13-/m0/s1.
What are the key properties of 2,6-dimethoxy-N-[(1S,2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]benzamide?
2,6-dimethoxy-N-[(1S,2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]benzamide has a molecular weight of 409.41 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-[(1S,2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]benzamide is sourced from PubChem (CID 118308116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).