4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

C30H42F3N7O2 — CID 157080121

About 4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 157080121) has the molecular formula C30H42F3N7O2 and a molecular weight of 589.71 g/mol. Its IUPAC name is 4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 157080121
• Molecular Formula: C30H42F3N7O2
• Molecular Weight: 589.71 g/mol
• Exact Mass: 589.34
• IUPAC Name: 4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: CN(C)CCNC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C30H42F3N7O2/c1-38(2)17-14-34-27(41)24-7-5-6-21(24)18-26-25(30(31,32)33)19-35-29(37-26)36-22-10-8-20(9-11-22)28(42)40(4)23-12-15-39(3)16-13-23/h8-11,19,21,23-24H,5-7,12-18H2,1-4H3,(H,34,41)(H,35,36,37)/t21-,24-/m0/s1
• InChIKey: UKAZMLLLPLRHQY-URXFXBBRSA-N
• XLogP: 4.04
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.71
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 157080121) is 4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is CN(C)CCNC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.

What is the InChIKey of 4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is UKAZMLLLPLRHQY-URXFXBBRSA-N. The full InChI is InChI=1S/C30H42F3N7O2/c1-38(2)17-14-34-27(41)24-7-5-6-21(24)18-26-25(30(31,32)33)19-35-29(37-26)36-22-10-8-20(9-11-22)28(42)40(4)23-12-15-39(3)16-13-23/h8-11,19,21,23-24H,5-7,12-18H2,1-4H3,(H,34,41)(H,35,36,37)/t21-,24-/m0/s1.

What are the key properties of 4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 589.71 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 157080121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).