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

C69H85F10N11O8 — CID 158636664

IUPAC1-[[(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
SMILESC.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
InChIInChI=1S/C35H41F6N5O4.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;1-4-26-13-28(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);10-12,15-17,19,21,26-29H,4-9,13-14,18H2,1-3H3,(H,44,45);1H4/t27-,28+,29?;21?,26-,27+,28?,29?;
InChIKeyHZVVVIYSAQBDAG-GAADTUKVSA-N
MW1386.49 g/mol
LogP15.81
Rot. Bonds19

About 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

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 158636664) has the molecular formula C69H85F10N11O8 and a molecular weight of 1386.49 g/mol. Its IUPAC name is 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 Name1-[[(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 CID158636664
Molecular FormulaC69H85F10N11O8
Molecular Weight1386.49 g/mol
Exact Mass1385.64
IUPAC Name1-[[(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
SMILESC.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
InChIInChI=1S/C35H41F6N5O4.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;1-4-26-13-28(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);10-12,15-17,19,21,26-29H,4-9,13-14,18H2,1-3H3,(H,44,45);1H4/t27-,28+,29?;21?,26-,27+,28?,29?;
InChIKeyHZVVVIYSAQBDAG-GAADTUKVSA-N
XLogP15.81
TPSA214.47 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001386.49
LogP ≤ 515.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

CETP inhibitor
CID 57686716
(4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 42602503
(4-methoxycarbonylcyclohexyl) (2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 42602505
(2R,4S)-4-{(3,5-Bis-trifluoromethyl-benzyl)-[5-(1-methyl-1H-pyrazol-4-yl)-pyrimidin-2-yl]-amino}-2-ethyl-pyrrolidine-1-carboxylic acid 4-carboxy-cyclohexyl ester
CID 42633527
4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
CID 57686704
(4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate
CID 57686714
4-[(2R,6S)-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 57686736
4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
CID 67950846
4-[4-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
CID 74831660
4-[4-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
CID 76593122
CETPinhibitor
CID 76593130
4-[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 76593146

Frequently Asked Questions

What is the IUPAC name of 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 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 158636664) is 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 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 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)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 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 HZVVVIYSAQBDAG-GAADTUKVSA-N. The full InChI is InChI=1S/C35H41F6N5O4.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;1-4-26-13-28(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);10-12,15-17,19,21,26-29H,4-9,13-14,18H2,1-3H3,(H,44,45);1H4/t27-,28+,29?;21?,26-,27+,28?,29?;.
What are the key properties of 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?
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 1386.49 g/mol, XLogP of 15.81, 19 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 158636664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).