N-methyl-1-oxo-N-[[5-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-pyridinyl]methyl]thiane-4-carboxamide

C23H26F3N3O2S — CID 170419386

IUPACN-methyl-1-oxo-N-[[5-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-pyridinyl]methyl]thiane-4-carboxamide
SMILESCN(Cc1ccc(NC2Cc3cccc(C(F)(F)F)c3C2)cn1)C(=O)C1CCS(=O)CC1
InChIInChI=1S/C23H26F3N3O2S/c1-29(22(30)15-7-9-32(31)10-8-15)14-18-6-5-17(13-27-18)28-19-11-16-3-2-4-21(20(16)12-19)23(24,25)26/h2-6,13,15,19,28H,7-12,14H2,1H3
InChIKeyIGIJNVPTJKBKBX-UHFFFAOYSA-N
MW465.54 g/mol
LogP3.80
Rot. Bonds5

About N-methyl-1-oxo-N-[[5-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-pyridinyl]methyl]thiane-4-carboxamide

N-methyl-1-oxo-N-[[5-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-pyridinyl]methyl]thiane-4-carboxamide (PubChem CID 170419386) has the molecular formula C23H26F3N3O2S and a molecular weight of 465.54 g/mol. Its IUPAC name is N-methyl-1-oxo-N-[[5-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-pyridinyl]methyl]thiane-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1-oxo-N-[[5-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-pyridinyl]methyl]thiane-4-carboxamide
PubChem CID170419386
Molecular FormulaC23H26F3N3O2S
Molecular Weight465.54 g/mol
Exact Mass465.17
IUPAC NameN-methyl-1-oxo-N-[[5-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-pyridinyl]methyl]thiane-4-carboxamide
SMILESCN(Cc1ccc(NC2Cc3cccc(C(F)(F)F)c3C2)cn1)C(=O)C1CCS(=O)CC1
InChIInChI=1S/C23H26F3N3O2S/c1-29(22(30)15-7-9-32(31)10-8-15)14-18-6-5-17(13-27-18)28-19-11-16-3-2-4-21(20(16)12-19)23(24,25)26/h2-6,13,15,19,28H,7-12,14H2,1H3
InChIKeyIGIJNVPTJKBKBX-UHFFFAOYSA-N
XLogP3.80
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-oxo-N-[[5-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-pyridinyl]methyl]thiane-4-carboxamide?
The IUPAC name of N-methyl-1-oxo-N-[[5-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-pyridinyl]methyl]thiane-4-carboxamide (CID 170419386) is N-methyl-1-oxo-N-[[5-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-pyridinyl]methyl]thiane-4-carboxamide.
What is the SMILES notation for N-methyl-1-oxo-N-[[5-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-pyridinyl]methyl]thiane-4-carboxamide?
The canonical SMILES for N-methyl-1-oxo-N-[[5-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-pyridinyl]methyl]thiane-4-carboxamide is CN(Cc1ccc(NC2Cc3cccc(C(F)(F)F)c3C2)cn1)C(=O)C1CCS(=O)CC1.
What is the InChIKey of N-methyl-1-oxo-N-[[5-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-pyridinyl]methyl]thiane-4-carboxamide?
The InChIKey is IGIJNVPTJKBKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2S/c1-29(22(30)15-7-9-32(31)10-8-15)14-18-6-5-17(13-27-18)28-19-11-16-3-2-4-21(20(16)12-19)23(24,25)26/h2-6,13,15,19,28H,7-12,14H2,1H3.
What are the key properties of N-methyl-1-oxo-N-[[5-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-pyridinyl]methyl]thiane-4-carboxamide?
N-methyl-1-oxo-N-[[5-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-pyridinyl]methyl]thiane-4-carboxamide has a molecular weight of 465.54 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-oxo-N-[[5-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-pyridinyl]methyl]thiane-4-carboxamide is sourced from PubChem (CID 170419386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).