N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethylpyrrolidin-1-ium-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate;2,2,2-trifluoroacetate

C93H107F21N18O11 — CID 160921031

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethylpyrrolidin-1-ium-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate;2,2,2-trifluoroacetate

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethylpyrrolidin-1-ium-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate;2,2,2-trifluoroacetate (PubChem CID 160921031) has the molecular formula C93H107F21N18O11 and a molecular weight of 2051.95 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethylpyrrolidin-1-ium-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethylpyrrolidin-1-ium-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate;2,2,2-trifluoroacetate
• PubChem CID: 160921031
• Molecular Formula: C93H107F21N18O11
• Molecular Weight: 2051.95 g/mol
• Exact Mass: 2050.80
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethylpyrrolidin-1-ium-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate;2,2,2-trifluoroacetate
• SMILES: CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OC(C)(C)C.CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OC1CCC(C(=O)OC)CC1.CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C[NH2+]1.COC(=O)C1CCC(O)CC1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C32H36F6N6O4.C28H32F6N6O2.C23H24F6N6.C8H14O3.C2HF3O2/c1-4-25-12-26(18-44(25)30(46)48-27-7-5-20(6-8-27)28(45)47-3)43(29-39-13-21(14-40-29)22-15-41-42(2)17-22)16-19-9-23(31(33,34)35)11-24(10-19)32(36,37)38;1-6-22-10-23(16-40(22)25(41)42-26(2,3)4)39(24-35-11-18(12-36-24)19-13-37-38(5)15-19)14-17-7-20(27(29,30)31)9-21(8-17)28(32,33)34;1-3-19-7-20(11-30-19)35(21-31-8-15(9-32-21)16-10-33-34(2)13-16)12-14-4-17(22(24,25)26)6-18(5-14)23(27,28)29;1-11-8(10)6-2-4-7(9)5-3-6;3-2(4,5)1(6)7/h9-11,13-15,17,20,25-27H,4-8,12,16,18H2,1-3H3;7-9,11-13,15,22-23H,6,10,14,16H2,1-5H3;4-6,8-10,13,19-20,30H,3,7,11-12H2,1-2H3;6-7,9H,2-5H2,1H3;(H,6,7)/t20?,25-,26+,27?;22-,23+;19-,20+;;/m111../s1
• InChIKey: DUVCPFMKPRRQAE-FGOCNNHYSA-N
• XLogP: 17.40
• TPSA: 329.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2051.95
LogP ≤ 5	17.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethylpyrrolidin-1-ium-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate;2,2,2-trifluoroacetate?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethylpyrrolidin-1-ium-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate;2,2,2-trifluoroacetate (CID 160921031) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethylpyrrolidin-1-ium-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate;2,2,2-trifluoroacetate.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethylpyrrolidin-1-ium-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate;2,2,2-trifluoroacetate?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethylpyrrolidin-1-ium-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate;2,2,2-trifluoroacetate is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OC(C)(C)C.CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OC1CCC(C(=O)OC)CC1.CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C[NH2+]1.COC(=O)C1CCC(O)CC1.O=C([O-])C(F)(F)F.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethylpyrrolidin-1-ium-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate;2,2,2-trifluoroacetate?

The InChIKey is DUVCPFMKPRRQAE-FGOCNNHYSA-N. The full InChI is InChI=1S/C32H36F6N6O4.C28H32F6N6O2.C23H24F6N6.C8H14O3.C2HF3O2/c1-4-25-12-26(18-44(25)30(46)48-27-7-5-20(6-8-27)28(45)47-3)43(29-39-13-21(14-40-29)22-15-41-42(2)17-22)16-19-9-23(31(33,34)35)11-24(10-19)32(36,37)38;1-6-22-10-23(16-40(22)25(41)42-26(2,3)4)39(24-35-11-18(12-36-24)19-13-37-38(5)15-19)14-17-7-20(27(29,30)31)9-21(8-17)28(32,33)34;1-3-19-7-20(11-30-19)35(21-31-8-15(9-32-21)16-10-33-34(2)13-16)12-14-4-17(22(24,25)26)6-18(5-14)23(27,28)29;1-11-8(10)6-2-4-7(9)5-3-6;3-2(4,5)1(6)7/h9-11,13-15,17,20,25-27H,4-8,12,16,18H2,1-3H3;7-9,11-13,15,22-23H,6,10,14,16H2,1-5H3;4-6,8-10,13,19-20,30H,3,7,11-12H2,1-2H3;6-7,9H,2-5H2,1H3;(H,6,7)/t20?,25-,26+,27?;22-,23+;19-,20+;;/m111../s1.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethylpyrrolidin-1-ium-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate;2,2,2-trifluoroacetate?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethylpyrrolidin-1-ium-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 2051.95 g/mol, XLogP of 17.40, 21 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethylpyrrolidin-1-ium-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 160921031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).