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

C29H31F5N6O2 — CID 138551409

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

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide (PubChem CID 138551409) has the molecular formula C29H31F5N6O2 and a molecular weight of 590.60 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
• PubChem CID: 138551409
• Molecular Formula: C29H31F5N6O2
• Molecular Weight: 590.60 g/mol
• Exact Mass: 590.24
• IUPAC Name: N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
• SMILES: C[C@H]1CN(c2nccc(-c3cc(NC(=O)c4ccc(F)cc4C(F)(F)F)c(N4CCN(C)[C@@H](C)C4)cc3F)n2)CCO1
• InChI: InChI=1S/C29H31F5N6O2/c1-17-15-39(9-8-38(17)3)26-14-23(31)21(24-6-7-35-28(37-24)40-10-11-42-18(2)16-40)13-25(26)36-27(41)20-5-4-19(30)12-22(20)29(32,33)34/h4-7,12-14,17-18H,8-11,15-16H2,1-3H3,(H,36,41)/t17-,18-/m0/s1
• InChIKey: SVTZVEIUYZSBTJ-ROUUACIJSA-N
• XLogP: 5.06
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.60
LogP ≤ 5	5.06
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-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide (CID 138551409) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-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-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide is C[C@H]1CN(c2nccc(-c3cc(NC(=O)c4ccc(F)cc4C(F)(F)F)c(N4CCN(C)[C@@H](C)C4)cc3F)n2)CCO1.

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

The InChIKey is SVTZVEIUYZSBTJ-ROUUACIJSA-N. The full InChI is InChI=1S/C29H31F5N6O2/c1-17-15-39(9-8-38(17)3)26-14-23(31)21(24-6-7-35-28(37-24)40-10-11-42-18(2)16-40)13-25(26)36-27(41)20-5-4-19(30)12-22(20)29(32,33)34/h4-7,12-14,17-18H,8-11,15-16H2,1-3H3,(H,36,41)/t17-,18-/m0/s1.

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

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide has a molecular weight of 590.60 g/mol, XLogP of 5.06, 5 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-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 138551409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).