N-[5-[4-(9-aminononanoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

About N-[5-[4-(9-aminononanoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-[4-(9-aminononanoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 167647830) has the molecular formula C35H43F4N5O3 and a molecular weight of 657.75 g/mol. Its IUPAC name is N-[5-[4-(9-aminononanoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name	N-[5-[4-(9-aminononanoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID	167647830
Molecular Formula	C35H43F4N5O3
Molecular Weight	657.75 g/mol
Exact Mass	657.33
IUPAC Name	N-[5-[4-(9-aminononanoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILES	C[C@@H]1CN(c2ccc(-c3ccc(C(=O)CCCCCCCCN)cc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChI	InChI=1S/C35H43F4N5O3/c1-22-20-44(21-23(2)43(22)3)31-14-12-24(17-30(31)42-34(47)27-19-41-33(46)18-28(27)35(37,38)39)26-13-11-25(16-29(26)36)32(45)10-8-6-4-5-7-9-15-40/h11-14,16-19,22-23H,4-10,15,20-21,40H2,1-3H3,(H,41,46)(H,42,47)/t22-,23+
InChIKey	UKMKGYONYBLAQL-ZRZAMGCNSA-N
XLogP	6.85
TPSA	111.53 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.75
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(9-aminononanoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[5-[4-(9-aminononanoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 167647830) is N-[5-[4-(9-aminononanoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[4-(9-aminononanoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[5-[4-(9-aminononanoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is C[C@@H]1CN(c2ccc(-c3ccc(C(=O)CCCCCCCCN)cc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.

What is the InChIKey of N-[5-[4-(9-aminononanoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is UKMKGYONYBLAQL-ZRZAMGCNSA-N. The full InChI is InChI=1S/C35H43F4N5O3/c1-22-20-44(21-23(2)43(22)3)31-14-12-24(17-30(31)42-34(47)27-19-41-33(46)18-28(27)35(37,38)39)26-13-11-25(16-29(26)36)32(45)10-8-6-4-5-7-9-15-40/h11-14,16-19,22-23H,4-10,15,20-21,40H2,1-3H3,(H,41,46)(H,42,47)/t22-,23+.

What are the key properties of N-[5-[4-(9-aminononanoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[5-[4-(9-aminononanoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 657.75 g/mol, XLogP of 6.85, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-(9-aminononanoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 167647830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).