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

C30H40F3N7O3 — CID 157179899

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

4-[[4-[[(1S,2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 157179899) has the molecular formula C30H40F3N7O3 and a molecular weight of 603.69 g/mol. Its IUPAC name is 4-[[4-[[(1S,2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]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)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 157179899
• Molecular Formula: C30H40F3N7O3
• Molecular Weight: 603.69 g/mol
• Exact Mass: 603.31
• IUPAC Name: 4-[[4-[[(1S,2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NCC(=O)N(C)C)n3)cc2)CC1
• InChI: InChI=1S/C30H40F3N7O3/c1-38(2)26(41)18-34-27(42)23-7-5-6-20(23)16-25-24(30(31,32)33)17-35-29(37-25)36-21-10-8-19(9-11-21)28(43)40(4)22-12-14-39(3)15-13-22/h8-11,17,20,22-23H,5-7,12-16,18H2,1-4H3,(H,34,42)(H,35,36,37)/t20-,23-/m0/s1
• InChIKey: DSXZOOLVMHEOHK-REWPJTCUSA-N
• XLogP: 3.57
• TPSA: 110.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.69
LogP ≤ 5	3.57
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)-2-oxoethyl]carbamoyl]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)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 157179899) is 4-[[4-[[(1S,2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]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)-2-oxoethyl]carbamoyl]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)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NCC(=O)N(C)C)n3)cc2)CC1.

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

The InChIKey is DSXZOOLVMHEOHK-REWPJTCUSA-N. The full InChI is InChI=1S/C30H40F3N7O3/c1-38(2)26(41)18-34-27(42)23-7-5-6-20(23)16-25-24(30(31,32)33)17-35-29(37-25)36-21-10-8-19(9-11-21)28(43)40(4)22-12-14-39(3)15-13-22/h8-11,17,20,22-23H,5-7,12-16,18H2,1-4H3,(H,34,42)(H,35,36,37)/t20-,23-/m0/s1.

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

4-[[4-[[(1S,2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 603.69 g/mol, XLogP of 3.57, 9 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)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 157179899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).