4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid;1-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclopentane-1-carboxylic acid;4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid

C102H122F16N18O12 — CID 161475898

About 4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid;1-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclopentane-1-carboxylic acid;4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid

4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid;1-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclopentane-1-carboxylic acid;4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid (PubChem CID 161475898) has the molecular formula C102H122F16N18O12 and a molecular weight of 2096.18 g/mol. Its IUPAC name is 4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid;1-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclopentane-1-carboxylic acid;4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid;1-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclopentane-1-carboxylic acid;4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
• PubChem CID: 161475898
• Molecular Formula: C102H122F16N18O12
• Molecular Weight: 2096.18 g/mol
• Exact Mass: 2094.92
• IUPAC Name: 4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid;1-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclopentane-1-carboxylic acid;4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
• SMILES: CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C[C@H](CC)N1C(=O)OCC1(C(=O)O)CCCC1.CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C[C@H](CC)N1C(=O)OCC1CCC(C(=O)O)CC1.CC[C@@H]1CC(N(Cc2cc(F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)O)CC1
• InChI: InChI=1S/C35H42F6N6O4.C34H40F6N6O4.C33H40F4N6O4/c1-4-28-13-30(14-29(5-2)47(28)33(50)51-20-21-6-8-23(9-7-21)31(48)49)46(32-42-15-24(16-43-32)25-17-44-45(3)19-25)18-22-10-26(34(36,37)38)12-27(11-22)35(39,40)41;1-4-26-13-28(14-27(5-2)46(26)31(49)50-20-32(29(47)48)8-6-7-9-32)45(30-41-15-22(16-42-30)23-17-43-44(3)19-23)18-21-10-24(33(35,36)37)12-25(11-21)34(38,39)40;1-4-26-13-28(14-27(5-2)43(26)32(46)47-29-8-6-21(7-9-29)30(44)45)42(18-20-10-24(33(35,36)37)12-25(34)11-20)31-38-15-22(16-39-31)23-17-40-41(3)19-23/h10-12,15-17,19,21,23,28-30H,4-9,13-14,18,20H2,1-3H3,(H,48,49);10-12,15-17,19,26-28H,4-9,13-14,18,20H2,1-3H3,(H,47,48);10-12,15-17,19,21,26-29H,4-9,13-14,18H2,1-3H3,(H,44,45)/t21?,23?,28-,29+,30?;26-,27+,28?;21?,26-,27+,28?,29?
• InChIKey: WDSAFKAYDBGOMX-LZCCNEQESA-N
• XLogP: 22.54
• TPSA: 341.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2096.18
LogP ≤ 5	22.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid;1-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclopentane-1-carboxylic acid;4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid;1-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclopentane-1-carboxylic acid;4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid (CID 161475898) is 4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid;1-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclopentane-1-carboxylic acid;4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid;1-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclopentane-1-carboxylic acid;4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid;1-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclopentane-1-carboxylic acid;4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid is CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C[C@H](CC)N1C(=O)OCC1(C(=O)O)CCCC1.CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C[C@H](CC)N1C(=O)OCC1CCC(C(=O)O)CC1.CC[C@@H]1CC(N(Cc2cc(F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)O)CC1.

What is the InChIKey of 4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid;1-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclopentane-1-carboxylic acid;4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?

The InChIKey is WDSAFKAYDBGOMX-LZCCNEQESA-N. The full InChI is InChI=1S/C35H42F6N6O4.C34H40F6N6O4.C33H40F4N6O4/c1-4-28-13-30(14-29(5-2)47(28)33(50)51-20-21-6-8-23(9-7-21)31(48)49)46(32-42-15-24(16-43-32)25-17-44-45(3)19-25)18-22-10-26(34(36,37)38)12-27(11-22)35(39,40)41;1-4-26-13-28(14-27(5-2)46(26)31(49)50-20-32(29(47)48)8-6-7-9-32)45(30-41-15-22(16-42-30)23-17-43-44(3)19-23)18-21-10-24(33(35,36)37)12-25(11-21)34(38,39)40;1-4-26-13-28(14-27(5-2)43(26)32(46)47-29-8-6-21(7-9-29)30(44)45)42(18-20-10-24(33(35,36)37)12-25(34)11-20)31-38-15-22(16-39-31)23-17-40-41(3)19-23/h10-12,15-17,19,21,23,28-30H,4-9,13-14,18,20H2,1-3H3,(H,48,49);10-12,15-17,19,26-28H,4-9,13-14,18,20H2,1-3H3,(H,47,48);10-12,15-17,19,21,26-29H,4-9,13-14,18H2,1-3H3,(H,44,45)/t21?,23?,28-,29+,30?;26-,27+,28?;21?,26-,27+,28?,29?.

What are the key properties of 4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid;1-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclopentane-1-carboxylic acid;4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?

4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid;1-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclopentane-1-carboxylic acid;4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid has a molecular weight of 2096.18 g/mol, XLogP of 22.54, 29 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid;1-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclopentane-1-carboxylic acid;4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 161475898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).