methyl 3-[[3-[[[3-(trifluoromethyl)benzenecarbothioyl]amino]methyl]benzoyl]amino]-7H-cyclopenta[b]pyridine-6-carboxylate

C26H20F3N3O3S — CID 162208735

IUPACmethyl 3-[[3-[[[3-(trifluoromethyl)benzenecarbothioyl]amino]methyl]benzoyl]amino]-7H-cyclopenta[b]pyridine-6-carboxylate
SMILESCOC(=O)C1=Cc2cc(NC(=O)c3cccc(CNC(=S)c4cccc(C(F)(F)F)c4)c3)cnc2C1
InChIInChI=1S/C26H20F3N3O3S/c1-35-25(34)19-9-18-11-21(14-30-22(18)12-19)32-23(33)16-5-2-4-15(8-16)13-31-24(36)17-6-3-7-20(10-17)26(27,28)29/h2-11,14H,12-13H2,1H3,(H,31,36)(H,32,33)
InChIKeyZSNZORRKSWAHSF-UHFFFAOYSA-N
MW511.53 g/mol
LogP4.93
Rot. Bonds6

About methyl 3-[[3-[[[3-(trifluoromethyl)benzenecarbothioyl]amino]methyl]benzoyl]amino]-7H-cyclopenta[b]pyridine-6-carboxylate

methyl 3-[[3-[[[3-(trifluoromethyl)benzenecarbothioyl]amino]methyl]benzoyl]amino]-7H-cyclopenta[b]pyridine-6-carboxylate (PubChem CID 162208735) has the molecular formula C26H20F3N3O3S and a molecular weight of 511.53 g/mol. Its IUPAC name is methyl 3-[[3-[[[3-(trifluoromethyl)benzenecarbothioyl]amino]methyl]benzoyl]amino]-7H-cyclopenta[b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3-[[[3-(trifluoromethyl)benzenecarbothioyl]amino]methyl]benzoyl]amino]-7H-cyclopenta[b]pyridine-6-carboxylate
PubChem CID162208735
Molecular FormulaC26H20F3N3O3S
Molecular Weight511.53 g/mol
Exact Mass511.12
IUPAC Namemethyl 3-[[3-[[[3-(trifluoromethyl)benzenecarbothioyl]amino]methyl]benzoyl]amino]-7H-cyclopenta[b]pyridine-6-carboxylate
SMILESCOC(=O)C1=Cc2cc(NC(=O)c3cccc(CNC(=S)c4cccc(C(F)(F)F)c4)c3)cnc2C1
InChIInChI=1S/C26H20F3N3O3S/c1-35-25(34)19-9-18-11-21(14-30-22(18)12-19)32-23(33)16-5-2-4-15(8-16)13-31-24(36)17-6-3-7-20(10-17)26(27,28)29/h2-11,14H,12-13H2,1H3,(H,31,36)(H,32,33)
InChIKeyZSNZORRKSWAHSF-UHFFFAOYSA-N
XLogP4.93
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 3-[[3-[[[3-(trifluoromethyl)benzenecarbothioyl]amino]methyl]benzoyl]amino]-7H-cyclopenta[b]pyridine-6-carboxylate with MolForge

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Related Compounds

methyl 3-[(2-methylpropanoylamino)methyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoate
CID 25293358
2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]ethanone
CID 147702115
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]boronic acid
CID 153485953
N-(4-ethylphenyl)-3-(trifluoromethyl)benzamide
CID 2684380
methyl 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 53356057
N-(2-methoxyethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 11418316
N-(3-amino-5-methoxyphenyl)-3-(trifluoromethyl)benzamide
CID 69057355
6-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 27009221
3-[(2-methoxyphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346822
N-[6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42857423
N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 4149542

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[[[3-(trifluoromethyl)benzenecarbothioyl]amino]methyl]benzoyl]amino]-7H-cyclopenta[b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-[[3-[[[3-(trifluoromethyl)benzenecarbothioyl]amino]methyl]benzoyl]amino]-7H-cyclopenta[b]pyridine-6-carboxylate (CID 162208735) is methyl 3-[[3-[[[3-(trifluoromethyl)benzenecarbothioyl]amino]methyl]benzoyl]amino]-7H-cyclopenta[b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-[[3-[[[3-(trifluoromethyl)benzenecarbothioyl]amino]methyl]benzoyl]amino]-7H-cyclopenta[b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-[[3-[[[3-(trifluoromethyl)benzenecarbothioyl]amino]methyl]benzoyl]amino]-7H-cyclopenta[b]pyridine-6-carboxylate is COC(=O)C1=Cc2cc(NC(=O)c3cccc(CNC(=S)c4cccc(C(F)(F)F)c4)c3)cnc2C1.
What is the InChIKey of methyl 3-[[3-[[[3-(trifluoromethyl)benzenecarbothioyl]amino]methyl]benzoyl]amino]-7H-cyclopenta[b]pyridine-6-carboxylate?
The InChIKey is ZSNZORRKSWAHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O3S/c1-35-25(34)19-9-18-11-21(14-30-22(18)12-19)32-23(33)16-5-2-4-15(8-16)13-31-24(36)17-6-3-7-20(10-17)26(27,28)29/h2-11,14H,12-13H2,1H3,(H,31,36)(H,32,33).
What are the key properties of methyl 3-[[3-[[[3-(trifluoromethyl)benzenecarbothioyl]amino]methyl]benzoyl]amino]-7H-cyclopenta[b]pyridine-6-carboxylate?
methyl 3-[[3-[[[3-(trifluoromethyl)benzenecarbothioyl]amino]methyl]benzoyl]amino]-7H-cyclopenta[b]pyridine-6-carboxylate has a molecular weight of 511.53 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[[[3-(trifluoromethyl)benzenecarbothioyl]amino]methyl]benzoyl]amino]-7H-cyclopenta[b]pyridine-6-carboxylate is sourced from PubChem (CID 162208735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).