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

C30H33F5N6O2 — CID 138551435

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

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide (PubChem CID 138551435) has the molecular formula C30H33F5N6O2 and a molecular weight of 604.62 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
• PubChem CID: 138551435
• Molecular Formula: C30H33F5N6O2
• Molecular Weight: 604.62 g/mol
• Exact Mass: 604.26
• IUPAC Name: N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
• SMILES: C[C@H]1CN(c2cc(F)c(-c3cnc(N4CCC(C)(O)CC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)CCN1C
• InChI: InChI=1S/C30H33F5N6O2/c1-18-17-41(11-10-39(18)3)26-14-24(32)22(19-15-36-28(37-16-19)40-8-6-29(2,43)7-9-40)13-25(26)38-27(42)21-5-4-20(31)12-23(21)30(33,34)35/h4-5,12-16,18,43H,6-11,17H2,1-3H3,(H,38,42)/t18-/m0/s1
• InChIKey: FVURXINPUBJJQU-SFHVURJKSA-N
• XLogP: 5.18
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.62
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
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-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide (CID 138551435) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide is C[C@H]1CN(c2cc(F)c(-c3cnc(N4CCC(C)(O)CC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)CCN1C.

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

The InChIKey is FVURXINPUBJJQU-SFHVURJKSA-N. The full InChI is InChI=1S/C30H33F5N6O2/c1-18-17-41(11-10-39(18)3)26-14-24(32)22(19-15-36-28(37-16-19)40-8-6-29(2,43)7-9-40)13-25(26)38-27(42)21-5-4-20(31)12-23(21)30(33,34)35/h4-5,12-16,18,43H,6-11,17H2,1-3H3,(H,38,42)/t18-/m0/s1.

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

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide has a molecular weight of 604.62 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 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-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 138551435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).