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

C42H47F3N6O4S — CID 66586771

IUPAC2-[2-[[3-[[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESO=C(CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1)NCCN1CCOCC1
InChIInChI=1S/C42H47F3N6O4S/c43-42(44,45)34-9-5-6-30(25-34)28-48-40(53)33-12-14-46-38(26-33)36-27-35(51-16-2-1-3-17-51)10-11-37(36)49-41(54)32-8-4-7-31(24-32)29-56-23-13-39(52)47-15-18-50-19-21-55-22-20-50/h4-12,14,24-27H,1-3,13,15-23,28-29H2,(H,47,52)(H,48,53)(H,49,54)
InChIKeyRSNMOTYYCGKTRT-UHFFFAOYSA-N
MW788.94 g/mol
LogP7.01
Rot. Bonds15

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

2-[2-[[3-[[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 66586771) has the molecular formula C42H47F3N6O4S and a molecular weight of 788.94 g/mol. Its IUPAC name is 2-[2-[[3-[[3-(2-morpholin-4-ylethylamino)-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-morpholin-4-ylethylamino)-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
PubChem CID66586771
Molecular FormulaC42H47F3N6O4S
Molecular Weight788.94 g/mol
Exact Mass788.33
IUPAC Name2-[2-[[3-[[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESO=C(CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1)NCCN1CCOCC1
InChIInChI=1S/C42H47F3N6O4S/c43-42(44,45)34-9-5-6-30(25-34)28-48-40(53)33-12-14-46-38(26-33)36-27-35(51-16-2-1-3-17-51)10-11-37(36)49-41(54)32-8-4-7-31(24-32)29-56-23-13-39(52)47-15-18-50-19-21-55-22-20-50/h4-12,14,24-27H,1-3,13,15-23,28-29H2,(H,47,52)(H,48,53)(H,49,54)
InChIKeyRSNMOTYYCGKTRT-UHFFFAOYSA-N
XLogP7.01
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.94
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[[3-[[3-(2-morpholin-4-ylethylamino)-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-morpholin-4-ylethylamino)-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-morpholin-4-ylethylamino)-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 66586771) is 2-[2-[[3-[[3-(2-morpholin-4-ylethylamino)-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-morpholin-4-ylethylamino)-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-morpholin-4-ylethylamino)-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is O=C(CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1)NCCN1CCOCC1.
What is the InChIKey of 2-[2-[[3-[[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is RSNMOTYYCGKTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47F3N6O4S/c43-42(44,45)34-9-5-6-30(25-34)28-48-40(53)33-12-14-46-38(26-33)36-27-35(51-16-2-1-3-17-51)10-11-37(36)49-41(54)32-8-4-7-31(24-32)29-56-23-13-39(52)47-15-18-50-19-21-55-22-20-50/h4-12,14,24-27H,1-3,13,15-23,28-29H2,(H,47,52)(H,48,53)(H,49,54).
What are the key properties of 2-[2-[[3-[[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
2-[2-[[3-[[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 788.94 g/mol, XLogP of 7.01, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 66586771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).