2-[2-[[3-[[3-(2-methoxyethylamino)-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

C39H42F3N5O4S — CID 66587936

IUPAC2-[2-[[3-[[3-(2-methoxyethylamino)-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESCOCCNC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C39H42F3N5O4S/c1-51-19-16-44-36(48)14-20-52-26-28-8-5-9-29(21-28)38(50)46-34-12-11-32(47-17-3-2-4-18-47)24-33(34)35-23-30(13-15-43-35)37(49)45-25-27-7-6-10-31(22-27)39(40,41)42/h5-13,15,21-24H,2-4,14,16-20,25-26H2,1H3,(H,44,48)(H,45,49)(H,46,50)
InChIKeyIVMVGFSXYVOQQD-UHFFFAOYSA-N
MW733.86 g/mol
LogP7.33
Rot. Bonds15

About 2-[2-[[3-[[3-(2-methoxyethylamino)-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

2-[2-[[3-[[3-(2-methoxyethylamino)-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 66587936) has the molecular formula C39H42F3N5O4S and a molecular weight of 733.86 g/mol. Its IUPAC name is 2-[2-[[3-[[3-(2-methoxyethylamino)-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[2-[[3-[[3-(2-methoxyethylamino)-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
PubChem CID66587936
Molecular FormulaC39H42F3N5O4S
Molecular Weight733.86 g/mol
Exact Mass733.29
IUPAC Name2-[2-[[3-[[3-(2-methoxyethylamino)-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESCOCCNC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C39H42F3N5O4S/c1-51-19-16-44-36(48)14-20-52-26-28-8-5-9-29(21-28)38(50)46-34-12-11-32(47-17-3-2-4-18-47)24-33(34)35-23-30(13-15-43-35)37(49)45-25-27-7-6-10-31(22-27)39(40,41)42/h5-13,15,21-24H,2-4,14,16-20,25-26H2,1H3,(H,44,48)(H,45,49)(H,46,50)
InChIKeyIVMVGFSXYVOQQD-UHFFFAOYSA-N
XLogP7.33
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.86
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[[3-[[3-(2-methoxyethylamino)-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[[3-(2-methoxyethylamino)-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-[2-[[3-[[3-(2-methoxyethylamino)-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 66587936) is 2-[2-[[3-[[3-(2-methoxyethylamino)-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[2-[[3-[[3-(2-methoxyethylamino)-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[2-[[3-[[3-(2-methoxyethylamino)-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is COCCNC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 2-[2-[[3-[[3-(2-methoxyethylamino)-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is IVMVGFSXYVOQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F3N5O4S/c1-51-19-16-44-36(48)14-20-52-26-28-8-5-9-29(21-28)38(50)46-34-12-11-32(47-17-3-2-4-18-47)24-33(34)35-23-30(13-15-43-35)37(49)45-25-27-7-6-10-31(22-27)39(40,41)42/h5-13,15,21-24H,2-4,14,16-20,25-26H2,1H3,(H,44,48)(H,45,49)(H,46,50).
What are the key properties of 2-[2-[[3-[[3-(2-methoxyethylamino)-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
2-[2-[[3-[[3-(2-methoxyethylamino)-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 733.86 g/mol, XLogP of 7.33, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[[3-(2-methoxyethylamino)-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 66587936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).