N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide

C31H36F5N7O — CID 138551335

About N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide (PubChem CID 138551335) has the molecular formula C31H36F5N7O and a molecular weight of 617.67 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
• PubChem CID: 138551335
• Molecular Formula: C31H36F5N7O
• Molecular Weight: 617.67 g/mol
• Exact Mass: 617.29
• IUPAC Name: N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
• SMILES: CC(C)N1CCN(c2ncc(-c3cc(NC(=O)c4ccc(F)cc4C(F)(F)F)c(N4CCN(C)[C@@H](C)C4)cc3F)cn2)CC1
• InChI: InChI=1S/C31H36F5N7O/c1-19(2)41-9-11-42(12-10-41)30-37-16-21(17-38-30)24-14-27(28(15-26(24)33)43-8-7-40(4)20(3)18-43)39-29(44)23-6-5-22(32)13-25(23)31(34,35)36/h5-6,13-17,19-20H,7-12,18H2,1-4H3,(H,39,44)/t20-/m0/s1
• InChIKey: RWLKJZIFMVGSSG-FQEVSTJZSA-N
• XLogP: 5.36
• TPSA: 67.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.67
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide (CID 138551335) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide is CC(C)N1CCN(c2ncc(-c3cc(NC(=O)c4ccc(F)cc4C(F)(F)F)c(N4CCN(C)[C@@H](C)C4)cc3F)cn2)CC1.

What is the InChIKey of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?

The InChIKey is RWLKJZIFMVGSSG-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H36F5N7O/c1-19(2)41-9-11-42(12-10-41)30-37-16-21(17-38-30)24-14-27(28(15-26(24)33)43-8-7-40(4)20(3)18-43)39-29(44)23-6-5-22(32)13-25(23)31(34,35)36/h5-6,13-17,19-20H,7-12,18H2,1-4H3,(H,39,44)/t20-/m0/s1.

What are the key properties of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide has a molecular weight of 617.67 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 138551335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).