N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
C32H44F3N7O2 — CID 158788863
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCN1CCC(NC(=O)[C@H]2CCC[C@H]2Cc2nc(Nc3ccc(C(=O)N(C)C4CCN(C)CC4)cc3)ncc2C(F)(F)F)CC1
InChIInChI=1S/C32H44F3N7O2/c1-40-15-11-24(12-16-40)37-29(43)26-6-4-5-22(26)19-28-27(32(33,34)35)20-36-31(39-28)38-23-9-7-21(8-10-23)30(44)42(3)25-13-17-41(2)18-14-25/h7-10,20,22,24-26H,4-6,11-19H2,1-3H3,(H,37,43)(H,36,38,39)/t22-,26-/m0/s1
InChIKeyLUJHJDJUIPHTLE-NVQXNPDNSA-N
MW615.75 g/mol
LogP4.57
Rot. Bonds8
About N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 158788863) has the molecular formula C32H44F3N7O2 and a molecular weight of 615.75 g/mol. Its IUPAC name is N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
Molecular Properties
| Compound Name | N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide |
|---|---|
| PubChem CID | 158788863 |
| Molecular Formula | C32H44F3N7O2 |
| Molecular Weight | 615.75 g/mol |
| Exact Mass | 615.35 |
| IUPAC Name | N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide |
| SMILES | CN1CCC(NC(=O)[C@H]2CCC[C@H]2Cc2nc(Nc3ccc(C(=O)N(C)C4CCN(C)CC4)cc3)ncc2C(F)(F)F)CC1 |
| InChI | InChI=1S/C32H44F3N7O2/c1-40-15-11-24(12-16-40)37-29(43)26-6-4-5-22(26)19-28-27(32(33,34)35)20-36-31(39-28)38-23-9-7-21(8-10-23)30(44)42(3)25-13-17-41(2)18-14-25/h7-10,20,22,24-26H,4-6,11-19H2,1-3H3,(H,37,43)(H,36,38,39)/t22-,26-/m0/s1 |
| InChIKey | LUJHJDJUIPHTLE-NVQXNPDNSA-N |
| XLogP | 4.57 |
| TPSA | 93.70 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 44 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 615.75 |
| LogP ≤ 5 | 4.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 158788863) is N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CN1CCC(NC(=O)[C@H]2CCC[C@H]2Cc2nc(Nc3ccc(C(=O)N(C)C4CCN(C)CC4)cc3)ncc2C(F)(F)F)CC1.
What is the InChIKey of N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is LUJHJDJUIPHTLE-NVQXNPDNSA-N. The full InChI is InChI=1S/C32H44F3N7O2/c1-40-15-11-24(12-16-40)37-29(43)26-6-4-5-22(26)19-28-27(32(33,34)35)20-36-31(39-28)38-23-9-7-21(8-10-23)30(44)42(3)25-13-17-41(2)18-14-25/h7-10,20,22,24-26H,4-6,11-19H2,1-3H3,(H,37,43)(H,36,38,39)/t22-,26-/m0/s1.
What are the key properties of N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 615.75 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 158788863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158788863 — identifiers, structure, computed properties (public domain)
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