(1R,2R,3S,4S)-N-cyclopropyl-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2-methylpropanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C118H156F12N24O8 — CID 160989752

About (1R,2R,3S,4S)-N-cyclopropyl-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2-methylpropanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

(1R,2R,3S,4S)-N-cyclopropyl-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2-methylpropanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 160989752) has the molecular formula C118H156F12N24O8 and a molecular weight of 2266.68 g/mol. Its IUPAC name is (1R,2R,3S,4S)-N-cyclopropyl-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2-methylpropanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: (1R,2R,3S,4S)-N-cyclopropyl-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2-methylpropanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 160989752
• Molecular Formula: C118H156F12N24O8
• Molecular Weight: 2266.68 g/mol
• Exact Mass: 2265.23
• IUPAC Name: (1R,2R,3S,4S)-N-cyclopropyl-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2-methylpropanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• SMILES: CC(C)C(=O)N[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.CC(C)CC(=O)N[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.CCC(=O)N[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@H]4[C@H]5CC[C@H](C5)[C@H]4C(=O)NC4CC4)n3)cc2)CC1
• InChI: InChI=1S/C31H39F3N6O2.C30H41F3N6O2.C29H39F3N6O2.C28H37F3N6O2/c1-39-13-11-23(12-14-39)40(2)29(42)18-5-7-22(8-6-18)37-30-35-17-25(31(32,33)34)26(38-30)16-24-19-3-4-20(15-19)27(24)28(41)36-21-9-10-21;1-19(2)16-27(40)36-25-7-5-6-21(25)17-26-24(30(31,32)33)18-34-29(37-26)35-22-10-8-20(9-11-22)28(41)39(4)23-12-14-38(3)15-13-23;1-18(2)26(39)35-24-7-5-6-20(24)16-25-23(29(30,31)32)17-33-28(36-25)34-21-10-8-19(9-11-21)27(40)38(4)22-12-14-37(3)15-13-22;1-4-25(38)34-23-7-5-6-19(23)16-24-22(28(29,30)31)17-32-27(35-24)33-20-10-8-18(9-11-20)26(39)37(3)21-12-14-36(2)15-13-21/h5-8,17,19-21,23-24,27H,3-4,9-16H2,1-2H3,(H,36,41)(H,35,37,38);8-11,18-19,21,23,25H,5-7,12-17H2,1-4H3,(H,36,40)(H,34,35,37);8-11,17-18,20,22,24H,5-7,12-16H2,1-4H3,(H,35,39)(H,33,34,36);8-11,17,19,21,23H,4-7,12-16H2,1-3H3,(H,34,38)(H,32,33,35)/t19-,20+,24-,27+;21-,25-;20-,24-;19-,23-/m0000/s1
• InChIKey: TULRJVJBTMKOOU-WISJAPRISA-N
• XLogP: 19.70
• TPSA: 361.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 33
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2266.68
LogP ≤ 5	19.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-N-cyclopropyl-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2-methylpropanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The IUPAC name of (1R,2R,3S,4S)-N-cyclopropyl-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2-methylpropanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 160989752) is (1R,2R,3S,4S)-N-cyclopropyl-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2-methylpropanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for (1R,2R,3S,4S)-N-cyclopropyl-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2-methylpropanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for (1R,2R,3S,4S)-N-cyclopropyl-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2-methylpropanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CC(C)C(=O)N[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.CC(C)CC(=O)N[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.CCC(=O)N[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@H]4[C@H]5CC[C@H](C5)[C@H]4C(=O)NC4CC4)n3)cc2)CC1.

What is the InChIKey of (1R,2R,3S,4S)-N-cyclopropyl-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2-methylpropanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The InChIKey is TULRJVJBTMKOOU-WISJAPRISA-N. The full InChI is InChI=1S/C31H39F3N6O2.C30H41F3N6O2.C29H39F3N6O2.C28H37F3N6O2/c1-39-13-11-23(12-14-39)40(2)29(42)18-5-7-22(8-6-18)37-30-35-17-25(31(32,33)34)26(38-30)16-24-19-3-4-20(15-19)27(24)28(41)36-21-9-10-21;1-19(2)16-27(40)36-25-7-5-6-21(25)17-26-24(30(31,32)33)18-34-29(37-26)35-22-10-8-20(9-11-22)28(41)39(4)23-12-14-38(3)15-13-23;1-18(2)26(39)35-24-7-5-6-20(24)16-25-23(29(30,31)32)17-33-28(36-25)34-21-10-8-19(9-11-21)27(40)38(4)22-12-14-37(3)15-13-22;1-4-25(38)34-23-7-5-6-19(23)16-24-22(28(29,30)31)17-32-27(35-24)33-20-10-8-18(9-11-20)26(39)37(3)21-12-14-36(2)15-13-21/h5-8,17,19-21,23-24,27H,3-4,9-16H2,1-2H3,(H,36,41)(H,35,37,38);8-11,18-19,21,23,25H,5-7,12-17H2,1-4H3,(H,36,40)(H,34,35,37);8-11,17-18,20,22,24H,5-7,12-16H2,1-4H3,(H,35,39)(H,33,34,36);8-11,17,19,21,23H,4-7,12-16H2,1-3H3,(H,34,38)(H,32,33,35)/t19-,20+,24-,27+;21-,25-;20-,24-;19-,23-/m0000/s1.

What are the key properties of (1R,2R,3S,4S)-N-cyclopropyl-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2-methylpropanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

(1R,2R,3S,4S)-N-cyclopropyl-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2-methylpropanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 2266.68 g/mol, XLogP of 19.70, 33 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,4S)-N-cyclopropyl-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2-methylpropanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propanoylamino)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 160989752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).