N-[5-[2-fluoro-5-[[(12R)-14-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-12-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-10,14-dioxotetradecyl]carbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C64H76F4N8O8S — CID 167681048

About N-[5-[2-fluoro-5-[[(12R)-14-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-12-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-10,14-dioxotetradecyl]carbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-[2-fluoro-5-[[(12R)-14-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-12-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-10,14-dioxotetradecyl]carbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 167681048) has the molecular formula C64H76F4N8O8S and a molecular weight of 1193.42 g/mol. Its IUPAC name is N-[5-[2-fluoro-5-[[(12R)-14-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-12-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-10,14-dioxotetradecyl]carbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-fluoro-5-[[(12R)-14-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-12-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-10,14-dioxotetradecyl]carbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 167681048
• Molecular Formula: C64H76F4N8O8S
• Molecular Weight: 1193.42 g/mol
• Exact Mass: 1192.54
• IUPAC Name: N-[5-[2-fluoro-5-[[(12R)-14-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-12-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-10,14-dioxotetradecyl]carbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)CC(CC(=O)CCCCCCCCCNC(=O)c2ccc(F)c(-c3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)c2)c2ccc(-c3scnc3C)cc2)C(C)C)on1
• InChI: InChI=1S/C64H76F4N8O8S/c1-37(2)59(57-25-38(3)73-84-57)63(83)76-35-48(78)30-55(76)56(79)29-46(42-16-18-43(19-17-42)60-41(6)71-36-85-60)26-47(77)15-13-11-9-8-10-12-14-24-69-61(81)45-20-22-52(65)49(27-45)44-21-23-54(75-33-39(4)74(7)40(5)34-75)53(28-44)72-62(82)50-32-70-58(80)31-51(50)64(66,67)68/h16-23,25,27-28,31-32,36-37,39-40,46,48,55,59,78H,8-15,24,26,29-30,33-35H2,1-7H3,(H,69,81)(H,70,80)(H,72,82)/t39-,40+,46?,48-,55+,59-/m1/s1
• InChIKey: VNUYHZNIGDIUTD-BDZXOPESSA-N
• XLogP: 11.66
• TPSA: 211.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.42
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-fluoro-5-[[(12R)-14-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-12-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-10,14-dioxotetradecyl]carbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[5-[2-fluoro-5-[[(12R)-14-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-12-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-10,14-dioxotetradecyl]carbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 167681048) is N-[5-[2-fluoro-5-[[(12R)-14-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-12-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-10,14-dioxotetradecyl]carbamoyl]phenyl]-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-[2-fluoro-5-[[(12R)-14-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-12-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-10,14-dioxotetradecyl]carbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[5-[2-fluoro-5-[[(12R)-14-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-12-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-10,14-dioxotetradecyl]carbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)CC(CC(=O)CCCCCCCCCNC(=O)c2ccc(F)c(-c3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)c2)c2ccc(-c3scnc3C)cc2)C(C)C)on1.

What is the InChIKey of N-[5-[2-fluoro-5-[[(12R)-14-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-12-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-10,14-dioxotetradecyl]carbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is VNUYHZNIGDIUTD-BDZXOPESSA-N. The full InChI is InChI=1S/C64H76F4N8O8S/c1-37(2)59(57-25-38(3)73-84-57)63(83)76-35-48(78)30-55(76)56(79)29-46(42-16-18-43(19-17-42)60-41(6)71-36-85-60)26-47(77)15-13-11-9-8-10-12-14-24-69-61(81)45-20-22-52(65)49(27-45)44-21-23-54(75-33-39(4)74(7)40(5)34-75)53(28-44)72-62(82)50-32-70-58(80)31-51(50)64(66,67)68/h16-23,25,27-28,31-32,36-37,39-40,46,48,55,59,78H,8-15,24,26,29-30,33-35H2,1-7H3,(H,69,81)(H,70,80)(H,72,82)/t39-,40+,46?,48-,55+,59-/m1/s1.

What are the key properties of N-[5-[2-fluoro-5-[[(12R)-14-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-12-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-10,14-dioxotetradecyl]carbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[5-[2-fluoro-5-[[(12R)-14-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-12-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-10,14-dioxotetradecyl]carbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 1193.42 g/mol, XLogP of 11.66, 25 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-fluoro-5-[[(12R)-14-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-12-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-10,14-dioxotetradecyl]carbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 167681048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).