3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;1-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-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;methane

C102H124F16N16O12 — CID 157122055

About 3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;1-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-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;methane

3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;1-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-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;methane (PubChem CID 157122055) has the molecular formula C102H124F16N16O12 and a molecular weight of 2070.18 g/mol. Its IUPAC name is 3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;1-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-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;methane.

Molecular Properties

• Compound Name: 3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;1-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-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;methane
• PubChem CID: 157122055
• Molecular Formula: C102H124F16N16O12
• Molecular Weight: 2070.18 g/mol
• Exact Mass: 2068.93
• IUPAC Name: 3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;1-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-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;methane
• SMILES: C.CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3ccn(C)c3)cn2)C[C@H](CC)N1C(=O)OCC(C)(C)C(=O)O.CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3ccn(C)c3)cn2)C[C@H](CC)N1C(=O)OCC1(C(=O)O)CCCC1.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/C35H41F6N5O4.C33H39F6N5O4.C33H40F4N6O4.CH4/c1-4-27-15-29(16-28(5-2)46(27)32(49)50-21-33(30(47)48)9-6-7-10-33)45(31-42-17-24(18-43-31)23-8-11-44(3)20-23)19-22-12-25(34(36,37)38)14-26(13-22)35(39,40)41;1-6-25-13-27(14-26(7-2)44(25)30(47)48-19-31(3,4)28(45)46)43(29-40-15-22(16-41-29)21-8-9-42(5)18-21)17-20-10-23(32(34,35)36)12-24(11-20)33(37,38)39;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;/h8,11-14,17-18,20,27-29H,4-7,9-10,15-16,19,21H2,1-3H3,(H,47,48);8-12,15-16,18,25-27H,6-7,13-14,17,19H2,1-5H3,(H,45,46);10-12,15-17,19,21,26-29H,4-9,13-14,18H2,1-3H3,(H,44,45);1H4/t27-,28+,29?;25-,26+,27?;21?,26-,27+,28?,29?
• InChIKey: AIBVTIQQXZVONH-DUFRWIJWSA-N
• XLogP: 23.60
• TPSA: 315.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2070.18
LogP ≤ 5	23.60
H-Bond Donors ≤ 5	3
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 3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;1-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-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;methane?

The IUPAC name of 3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;1-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-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;methane (CID 157122055) is 3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;1-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-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;methane.

What is the SMILES notation for 3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;1-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-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;methane?

The canonical SMILES for 3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;1-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-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;methane is C.CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3ccn(C)c3)cn2)C[C@H](CC)N1C(=O)OCC(C)(C)C(=O)O.CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3ccn(C)c3)cn2)C[C@H](CC)N1C(=O)OCC1(C(=O)O)CCCC1.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 3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;1-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-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;methane?

The InChIKey is AIBVTIQQXZVONH-DUFRWIJWSA-N. The full InChI is InChI=1S/C35H41F6N5O4.C33H39F6N5O4.C33H40F4N6O4.CH4/c1-4-27-15-29(16-28(5-2)46(27)32(49)50-21-33(30(47)48)9-6-7-10-33)45(31-42-17-24(18-43-31)23-8-11-44(3)20-23)19-22-12-25(34(36,37)38)14-26(13-22)35(39,40)41;1-6-25-13-27(14-26(7-2)44(25)30(47)48-19-31(3,4)28(45)46)43(29-40-15-22(16-41-29)21-8-9-42(5)18-21)17-20-10-23(32(34,35)36)12-24(11-20)33(37,38)39;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;/h8,11-14,17-18,20,27-29H,4-7,9-10,15-16,19,21H2,1-3H3,(H,47,48);8-12,15-16,18,25-27H,6-7,13-14,17,19H2,1-5H3,(H,45,46);10-12,15-17,19,21,26-29H,4-9,13-14,18H2,1-3H3,(H,44,45);1H4/t27-,28+,29?;25-,26+,27?;21?,26-,27+,28?,29?;.

What are the key properties of 3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;1-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-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;methane?

3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;1-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-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;methane has a molecular weight of 2070.18 g/mol, XLogP of 23.60, 29 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;1-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-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;methane is sourced from PubChem (CID 157122055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).