N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

C30H33F4N5O3 — CID 164607829

About N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607829) has the molecular formula C30H33F4N5O3 and a molecular weight of 587.62 g/mol. Its IUPAC name is N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• PubChem CID: 164607829
• Molecular Formula: C30H33F4N5O3
• Molecular Weight: 587.62 g/mol
• Exact Mass: 587.25
• IUPAC Name: N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• SMILES: C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCOCC4)cc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
• InChI: InChI=1S/C30H33F4N5O3/c1-18-16-39(17-19(2)37(18)3)27-14-25(31)22(20-4-6-21(7-5-20)38-8-10-42-11-9-38)12-26(27)36-29(41)23-15-35-28(40)13-24(23)30(32,33)34/h4-7,12-15,18-19,23H,8-11,16-17H2,1-3H3,(H,36,41)/t18-,19+,23?
• InChIKey: MKBHWCABXRLQKY-LIMIJEPZSA-N
• XLogP: 4.51
• TPSA: 77.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.62
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

The IUPAC name of N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607829) is N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

What is the SMILES notation for N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

The canonical SMILES for N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCOCC4)cc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.

What is the InChIKey of N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

The InChIKey is MKBHWCABXRLQKY-LIMIJEPZSA-N. The full InChI is InChI=1S/C30H33F4N5O3/c1-18-16-39(17-19(2)37(18)3)27-14-25(31)22(20-4-6-21(7-5-20)38-8-10-42-11-9-38)12-26(27)36-29(41)23-15-35-28(40)13-24(23)30(32,33)34/h4-7,12-15,18-19,23H,8-11,16-17H2,1-3H3,(H,36,41)/t18-,19+,23?.

What are the key properties of N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 587.62 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164607829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).