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

C99H120F18N16O14 — CID 158297453

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

4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypropyl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclobutane-1-carboxylic acid (PubChem CID 158297453) has the molecular formula C99H120F18N16O14 and a molecular weight of 2100.11 g/mol. Its IUPAC name is 4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypropyl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypropyl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclobutane-1-carboxylic acid
• PubChem CID: 158297453
• Molecular Formula: C99H120F18N16O14
• Molecular Weight: 2100.11 g/mol
• Exact Mass: 2098.89
• IUPAC Name: 4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypropyl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclobutane-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)OC1CC(C(=O)O)C1.CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(CCCO)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(N3CCN(C)C3=O)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)O)CC1
• InChI: InChI=1S/C34H42F6N6O5.C33H42F6N4O5.C32H36F6N6O4/c1-4-24-15-26(16-25(5-2)46(24)32(50)51-28-8-6-21(7-9-28)29(47)48)45(30-41-17-27(18-42-30)44-11-10-43(3)31(44)49)19-20-12-22(33(35,36)37)14-23(13-20)34(38,39)40;1-3-25-15-27(16-26(4-2)43(25)31(47)48-28-9-7-22(8-10-28)29(45)46)42(30-40-17-20(18-41-30)6-5-11-44)19-21-12-23(32(34,35)36)14-24(13-21)33(37,38)39;1-4-24-11-26(12-25(5-2)44(24)30(47)48-27-8-19(9-27)28(45)46)43(29-39-13-20(14-40-29)21-15-41-42(3)17-21)16-18-6-22(31(33,34)35)10-23(7-18)32(36,37)38/h12-14,17-18,21,24-26,28H,4-11,15-16,19H2,1-3H3,(H,47,48);12-14,17-18,22,25-28,44H,3-11,15-16,19H2,1-2H3,(H,45,46);6-7,10,13-15,17,19,24-27H,4-5,8-9,11-12,16H2,1-3H3,(H,45,46)/t21?,24-,25+,26?,28?;22?,25-,26+,27?,28?;19?,24-,25+,26?,27?
• InChIKey: GMBVHGUESQWDKN-REMMXCIPSA-N
• XLogP: 21.38
• TPSA: 349.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2100.11
LogP ≤ 5	21.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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

The IUPAC name of 4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypropyl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclobutane-1-carboxylic acid (CID 158297453) is 4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypropyl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclobutane-1-carboxylic acid.

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

The canonical SMILES for 4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypropyl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclobutane-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)OC1CC(C(=O)O)C1.CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(CCCO)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(N3CCN(C)C3=O)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-(3-hydroxypropyl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclobutane-1-carboxylic acid?

The InChIKey is GMBVHGUESQWDKN-REMMXCIPSA-N. The full InChI is InChI=1S/C34H42F6N6O5.C33H42F6N4O5.C32H36F6N6O4/c1-4-24-15-26(16-25(5-2)46(24)32(50)51-28-8-6-21(7-9-28)29(47)48)45(30-41-17-27(18-42-30)44-11-10-43(3)31(44)49)19-20-12-22(33(35,36)37)14-23(13-20)34(38,39)40;1-3-25-15-27(16-26(4-2)43(25)31(47)48-28-9-7-22(8-10-28)29(45)46)42(30-40-17-20(18-41-30)6-5-11-44)19-21-12-23(32(34,35)36)14-24(13-21)33(37,38)39;1-4-24-11-26(12-25(5-2)44(24)30(47)48-27-8-19(9-27)28(45)46)43(29-39-13-20(14-40-29)21-15-41-42(3)17-21)16-18-6-22(31(33,34)35)10-23(7-18)32(36,37)38/h12-14,17-18,21,24-26,28H,4-11,15-16,19H2,1-3H3,(H,47,48);12-14,17-18,22,25-28,44H,3-11,15-16,19H2,1-2H3,(H,45,46);6-7,10,13-15,17,19,24-27H,4-5,8-9,11-12,16H2,1-3H3,(H,45,46)/t21?,24-,25+,26?,28?;22?,25-,26+,27?,28?;19?,24-,25+,26?,27?.

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

4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypropyl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclobutane-1-carboxylic acid has a molecular weight of 2100.11 g/mol, XLogP of 21.38, 29 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypropyl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 158297453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).