6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyrimidine-4-carboxamide

C27H35F3N6O2 — CID 160619508

About 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyrimidine-4-carboxamide

6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyrimidine-4-carboxamide (PubChem CID 160619508) has the molecular formula C27H35F3N6O2 and a molecular weight of 532.61 g/mol. Its IUPAC name is 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyrimidine-4-carboxamide
• PubChem CID: 160619508
• Molecular Formula: C27H35F3N6O2
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.28
• IUPAC Name: 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyrimidine-4-carboxamide
• SMILES: CC(=O)N1CCC(Cc2cc(C(=O)NC[C@@H](CN3Cc4ccccc4C3)NC(C)C(F)(F)F)ncn2)CC1
• InChI: InChI=1S/C27H35F3N6O2/c1-18(27(28,29)30)34-24(16-35-14-21-5-3-4-6-22(21)15-35)13-31-26(38)25-12-23(32-17-33-25)11-20-7-9-36(10-8-20)19(2)37/h3-6,12,17-18,20,24,34H,7-11,13-16H2,1-2H3,(H,31,38)/t18?,24-/m0/s1
• InChIKey: RGNFZLYCTPJASV-LUTIACGYSA-N
• XLogP: 2.93
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyrimidine-4-carboxamide?

The IUPAC name of 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyrimidine-4-carboxamide (CID 160619508) is 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyrimidine-4-carboxamide is CC(=O)N1CCC(Cc2cc(C(=O)NC[C@@H](CN3Cc4ccccc4C3)NC(C)C(F)(F)F)ncn2)CC1.

What is the InChIKey of 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyrimidine-4-carboxamide?

The InChIKey is RGNFZLYCTPJASV-LUTIACGYSA-N. The full InChI is InChI=1S/C27H35F3N6O2/c1-18(27(28,29)30)34-24(16-35-14-21-5-3-4-6-22(21)15-35)13-31-26(38)25-12-23(32-17-33-25)11-20-7-9-36(10-8-20)19(2)37/h3-6,12,17-18,20,24,34H,7-11,13-16H2,1-2H3,(H,31,38)/t18?,24-/m0/s1.

What are the key properties of 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyrimidine-4-carboxamide?

6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyrimidine-4-carboxamide has a molecular weight of 532.61 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 160619508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).