4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid

C97H116Cl2F12N20O12 — CID 157164209

About 4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid

4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid (PubChem CID 157164209) has the molecular formula C97H116Cl2F12N20O12 and a molecular weight of 2053.00 g/mol. Its IUPAC name is 4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
• PubChem CID: 157164209
• Molecular Formula: C97H116Cl2F12N20O12
• Molecular Weight: 2053.00 g/mol
• Exact Mass: 2050.83
• IUPAC Name: 4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-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)OC1CCC(C(=O)O)CC1.CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-n3cnnn3)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)O)CC1.CC[C@@H]1CC(N(Cc2cc(Cl)cc(Cl)c2)c2ncc(-c3cnn(C)c3)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)O)CC1
• InChI: InChI=1S/C34H40F6N6O4.C32H40Cl2N6O4.C31H36F6N8O4/c1-4-26-13-28(14-27(5-2)46(26)32(49)50-29-8-6-21(7-9-29)30(47)48)45(31-41-15-22(16-42-31)23-17-43-44(3)19-23)18-20-10-24(33(35,36)37)12-25(11-20)34(38,39)40;1-4-26-13-28(14-27(5-2)40(26)32(43)44-29-8-6-21(7-9-29)30(41)42)39(18-20-10-24(33)12-25(34)11-20)31-35-15-22(16-36-31)23-17-37-38(3)19-23;1-3-22-12-24(13-23(4-2)45(22)29(48)49-26-7-5-19(6-8-26)27(46)47)43(28-38-14-25(15-39-28)44-17-40-41-42-44)16-18-9-20(30(32,33)34)11-21(10-18)31(35,36)37/h10-12,15-17,19,21,26-29H,4-9,13-14,18H2,1-3H3,(H,47,48);10-12,15-17,19,21,26-29H,4-9,13-14,18H2,1-3H3,(H,41,42);9-11,14-15,17,19,22-24,26H,3-8,12-13,16H2,1-2H3,(H,46,47)/t2*21?,26-,27+,28?,29?;19?,22-,23+,24?,26?
• InChIKey: AMSIZBRDPNIYHL-NJGILIEESA-N
• XLogP: 21.01
• TPSA: 366.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2053.00
LogP ≤ 5	21.01
H-Bond Donors ≤ 5	3
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 4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?

The IUPAC name of 4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid (CID 157164209) is 4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-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)OC1CCC(C(=O)O)CC1.CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-n3cnnn3)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)O)CC1.CC[C@@H]1CC(N(Cc2cc(Cl)cc(Cl)c2)c2ncc(-c3cnn(C)c3)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)O)CC1.

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

The InChIKey is AMSIZBRDPNIYHL-NJGILIEESA-N. The full InChI is InChI=1S/C34H40F6N6O4.C32H40Cl2N6O4.C31H36F6N8O4/c1-4-26-13-28(14-27(5-2)46(26)32(49)50-29-8-6-21(7-9-29)30(47)48)45(31-41-15-22(16-42-31)23-17-43-44(3)19-23)18-20-10-24(33(35,36)37)12-25(11-20)34(38,39)40;1-4-26-13-28(14-27(5-2)40(26)32(43)44-29-8-6-21(7-9-29)30(41)42)39(18-20-10-24(33)12-25(34)11-20)31-35-15-22(16-36-31)23-17-37-38(3)19-23;1-3-22-12-24(13-23(4-2)45(22)29(48)49-26-7-5-19(6-8-26)27(46)47)43(28-38-14-25(15-39-28)44-17-40-41-42-44)16-18-9-20(30(32,33)34)11-21(10-18)31(35,36)37/h10-12,15-17,19,21,26-29H,4-9,13-14,18H2,1-3H3,(H,47,48);10-12,15-17,19,21,26-29H,4-9,13-14,18H2,1-3H3,(H,41,42);9-11,14-15,17,19,22-24,26H,3-8,12-13,16H2,1-2H3,(H,46,47)/t2*21?,26-,27+,28?,29?;19?,22-,23+,24?,26?.

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

4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid has a molecular weight of 2053.00 g/mol, XLogP of 21.01, 27 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 157164209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).