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

C48H51F3N6O4S — CID 66587984

IUPAC2-[2-[[3-[[3-[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESCN(CCN1CCOCC1)C(=O)Cc1cccc(SCc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)c1
InChIInChI=1S/C48H51F3N6O4S/c1-55(20-21-56-22-24-61-25-23-56)45(58)29-34-8-7-13-41(28-34)62-33-36-10-5-11-37(26-36)47(60)54-43-15-14-40(57-18-3-2-4-19-57)31-42(43)44-30-38(16-17-52-44)46(59)53-32-35-9-6-12-39(27-35)48(49,50)51/h5-17,26-28,30-31H,2-4,18-25,29,32-33H2,1H3,(H,53,59)(H,54,60)
InChIKeyIPSBMTBCQROOQS-UHFFFAOYSA-N
MW865.04 g/mol
LogP8.57
Rot. Bonds15

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

2-[2-[[3-[[3-[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 66587984) has the molecular formula C48H51F3N6O4S and a molecular weight of 865.04 g/mol. Its IUPAC name is 2-[2-[[3-[[3-[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[2-[[3-[[3-[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
PubChem CID66587984
Molecular FormulaC48H51F3N6O4S
Molecular Weight865.04 g/mol
Exact Mass864.36
IUPAC Name2-[2-[[3-[[3-[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESCN(CCN1CCOCC1)C(=O)Cc1cccc(SCc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)c1
InChIInChI=1S/C48H51F3N6O4S/c1-55(20-21-56-22-24-61-25-23-56)45(58)29-34-8-7-13-41(28-34)62-33-36-10-5-11-37(26-36)47(60)54-43-15-14-40(57-18-3-2-4-19-57)31-42(43)44-30-38(16-17-52-44)46(59)53-32-35-9-6-12-39(27-35)48(49,50)51/h5-17,26-28,30-31H,2-4,18-25,29,32-33H2,1H3,(H,53,59)(H,54,60)
InChIKeyIPSBMTBCQROOQS-UHFFFAOYSA-N
XLogP8.57
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.04
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[[3-[[3-[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxoethyl]phenyl]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-[methyl(2-morpholin-4-ylethyl)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-[2-[[3-[[3-[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 66587984) is 2-[2-[[3-[[3-[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxoethyl]phenyl]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-[methyl(2-morpholin-4-ylethyl)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[2-[[3-[[3-[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is CN(CCN1CCOCC1)C(=O)Cc1cccc(SCc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)c1.
What is the InChIKey of 2-[2-[[3-[[3-[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is IPSBMTBCQROOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51F3N6O4S/c1-55(20-21-56-22-24-61-25-23-56)45(58)29-34-8-7-13-41(28-34)62-33-36-10-5-11-37(26-36)47(60)54-43-15-14-40(57-18-3-2-4-19-57)31-42(43)44-30-38(16-17-52-44)46(59)53-32-35-9-6-12-39(27-35)48(49,50)51/h5-17,26-28,30-31H,2-4,18-25,29,32-33H2,1H3,(H,53,59)(H,54,60).
What are the key properties of 2-[2-[[3-[[3-[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
2-[2-[[3-[[3-[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 865.04 g/mol, XLogP of 8.57, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[[3-[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 66587984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).