N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxy-5-(trifluoromethyl)benzamide

C29H32F4N6O3 — CID 137377204

About N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxy-5-(trifluoromethyl)benzamide

N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxy-5-(trifluoromethyl)benzamide (PubChem CID 137377204) has the molecular formula C29H32F4N6O3 and a molecular weight of 588.61 g/mol. Its IUPAC name is N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxy-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxy-5-(trifluoromethyl)benzamide
• PubChem CID: 137377204
• Molecular Formula: C29H32F4N6O3
• Molecular Weight: 588.61 g/mol
• Exact Mass: 588.25
• IUPAC Name: N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxy-5-(trifluoromethyl)benzamide
• SMILES: C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cc(O)cc(C(F)(F)F)c2)C[C@H](C)N1C
• InChI: InChI=1S/C29H32F4N6O3/c1-17-15-39(16-18(2)37(17)3)26-12-24(30)23(20-13-34-28(35-14-20)38-4-6-42-7-5-38)11-25(26)36-27(41)19-8-21(29(31,32)33)10-22(40)9-19/h8-14,17-18,40H,4-7,15-16H2,1-3H3,(H,36,41)/t17-,18+
• InChIKey: XPEVVCQFBFUDTA-HDICACEKSA-N
• XLogP: 4.62
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.61
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxy-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxy-5-(trifluoromethyl)benzamide (CID 137377204) is N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxy-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxy-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxy-5-(trifluoromethyl)benzamide is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cc(O)cc(C(F)(F)F)c2)C[C@H](C)N1C.

What is the InChIKey of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxy-5-(trifluoromethyl)benzamide?

The InChIKey is XPEVVCQFBFUDTA-HDICACEKSA-N. The full InChI is InChI=1S/C29H32F4N6O3/c1-17-15-39(16-18(2)37(17)3)26-12-24(30)23(20-13-34-28(35-14-20)38-4-6-42-7-5-38)11-25(26)36-27(41)19-8-21(29(31,32)33)10-22(40)9-19/h8-14,17-18,40H,4-7,15-16H2,1-3H3,(H,36,41)/t17-,18+.

What are the key properties of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxy-5-(trifluoromethyl)benzamide?

N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxy-5-(trifluoromethyl)benzamide has a molecular weight of 588.61 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-hydroxy-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 137377204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).