N-[5-[5-(6-aminohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;tert-butyl N-(6-aminohexyl)carbamate;4-fluoro-3-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid

C71H90F8N12O9 — CID 167694214

About N-[5-[5-(6-aminohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;tert-butyl N-(6-aminohexyl)carbamate;4-fluoro-3-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid

N-[5-[5-(6-aminohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;tert-butyl N-(6-aminohexyl)carbamate;4-fluoro-3-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid (PubChem CID 167694214) has the molecular formula C71H90F8N12O9 and a molecular weight of 1407.56 g/mol. Its IUPAC name is N-[5-[5-(6-aminohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;tert-butyl N-(6-aminohexyl)carbamate;4-fluoro-3-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: N-[5-[5-(6-aminohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;tert-butyl N-(6-aminohexyl)carbamate;4-fluoro-3-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid
• PubChem CID: 167694214
• Molecular Formula: C71H90F8N12O9
• Molecular Weight: 1407.56 g/mol
• Exact Mass: 1406.68
• IUPAC Name: N-[5-[5-(6-aminohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;tert-butyl N-(6-aminohexyl)carbamate;4-fluoro-3-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid
• SMILES: CC(C)(C)OC(=O)NCCCCCCN.C[C@@H]1CN(c2ccc(-c3cc(C(=O)NCCCCCCN)ccc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.C[C@@H]1CN(c2ccc(-c3cc(C(=O)O)ccc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
• InChI: InChI=1S/C33H40F4N6O3.C27H26F4N4O4.C11H24N2O2/c1-20-18-43(19-21(2)42(20)3)29-11-9-22(15-28(29)41-32(46)25-17-40-30(44)16-26(25)33(35,36)37)24-14-23(8-10-27(24)34)31(45)39-13-7-5-4-6-12-38;1-14-12-35(13-15(2)34(14)3)23-7-5-16(18-8-17(26(38)39)4-6-21(18)28)9-22(23)33-25(37)19-11-32-24(36)10-20(19)27(29,30)31;1-11(2,3)15-10(14)13-9-7-5-4-6-8-12/h8-11,14-17,20-21H,4-7,12-13,18-19,38H2,1-3H3,(H,39,45)(H,40,44)(H,41,46);4-11,14-15H,12-13H2,1-3H3,(H,32,36)(H,33,37)(H,38,39);4-9,12H2,1-3H3,(H,13,14)/t20-,21+;14-,15+
• InChIKey: XKCSPFSIVGTUAK-PDHSNFALSA-N
• XLogP: 11.94
• TPSA: 293.65 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1407.56
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(6-aminohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;tert-butyl N-(6-aminohexyl)carbamate;4-fluoro-3-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid?

The IUPAC name of N-[5-[5-(6-aminohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;tert-butyl N-(6-aminohexyl)carbamate;4-fluoro-3-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid (CID 167694214) is N-[5-[5-(6-aminohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;tert-butyl N-(6-aminohexyl)carbamate;4-fluoro-3-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid.

What is the SMILES notation for N-[5-[5-(6-aminohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;tert-butyl N-(6-aminohexyl)carbamate;4-fluoro-3-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid?

The canonical SMILES for N-[5-[5-(6-aminohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;tert-butyl N-(6-aminohexyl)carbamate;4-fluoro-3-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid is CC(C)(C)OC(=O)NCCCCCCN.C[C@@H]1CN(c2ccc(-c3cc(C(=O)NCCCCCCN)ccc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.C[C@@H]1CN(c2ccc(-c3cc(C(=O)O)ccc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.

What is the InChIKey of N-[5-[5-(6-aminohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;tert-butyl N-(6-aminohexyl)carbamate;4-fluoro-3-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid?

The InChIKey is XKCSPFSIVGTUAK-PDHSNFALSA-N. The full InChI is InChI=1S/C33H40F4N6O3.C27H26F4N4O4.C11H24N2O2/c1-20-18-43(19-21(2)42(20)3)29-11-9-22(15-28(29)41-32(46)25-17-40-30(44)16-26(25)33(35,36)37)24-14-23(8-10-27(24)34)31(45)39-13-7-5-4-6-12-38;1-14-12-35(13-15(2)34(14)3)23-7-5-16(18-8-17(26(38)39)4-6-21(18)28)9-22(23)33-25(37)19-11-32-24(36)10-20(19)27(29,30)31;1-11(2,3)15-10(14)13-9-7-5-4-6-8-12/h8-11,14-17,20-21H,4-7,12-13,18-19,38H2,1-3H3,(H,39,45)(H,40,44)(H,41,46);4-11,14-15H,12-13H2,1-3H3,(H,32,36)(H,33,37)(H,38,39);4-9,12H2,1-3H3,(H,13,14)/t20-,21+;14-,15+;.

What are the key properties of N-[5-[5-(6-aminohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;tert-butyl N-(6-aminohexyl)carbamate;4-fluoro-3-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid?

N-[5-[5-(6-aminohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;tert-butyl N-(6-aminohexyl)carbamate;4-fluoro-3-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid has a molecular weight of 1407.56 g/mol, XLogP of 11.94, 22 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-(6-aminohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;tert-butyl N-(6-aminohexyl)carbamate;4-fluoro-3-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid is sourced from PubChem (CID 167694214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).