cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate

C31H36F6N6O2 — CID 88863927

IUPACcyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate
SMILESC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C[C@H](C)N1C(=O)OC1CCCCC1
InChIInChI=1S/C31H36F6N6O2/c1-19-9-26(10-20(2)43(19)29(44)45-27-7-5-4-6-8-27)42(28-38-14-22(15-39-28)23-16-40-41(3)18-23)17-21-11-24(30(32,33)34)13-25(12-21)31(35,36)37/h11-16,18-20,26-27H,4-10,17H2,1-3H3/t19-,20+,26?
InChIKeyGBZLPPULGZHSHG-NJEHHLDASA-N
MW638.66 g/mol
LogP7.63
Rot. Bonds6

About cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate

cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate (PubChem CID 88863927) has the molecular formula C31H36F6N6O2 and a molecular weight of 638.66 g/mol. Its IUPAC name is cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate
PubChem CID88863927
Molecular FormulaC31H36F6N6O2
Molecular Weight638.66 g/mol
Exact Mass638.28
IUPAC Namecyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate
SMILESC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C[C@H](C)N1C(=O)OC1CCCCC1
InChIInChI=1S/C31H36F6N6O2/c1-19-9-26(10-20(2)43(19)29(44)45-27-7-5-4-6-8-27)42(28-38-14-22(15-39-28)23-16-40-41(3)18-23)17-21-11-24(30(32,33)34)13-25(12-21)31(35,36)37/h11-16,18-20,26-27H,4-10,17H2,1-3H3/t19-,20+,26?
InChIKeyGBZLPPULGZHSHG-NJEHHLDASA-N
XLogP7.63
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.66
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate?
The IUPAC name of cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate (CID 88863927) is cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate?
The canonical SMILES for cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate is C[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C[C@H](C)N1C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate?
The InChIKey is GBZLPPULGZHSHG-NJEHHLDASA-N. The full InChI is InChI=1S/C31H36F6N6O2/c1-19-9-26(10-20(2)43(19)29(44)45-27-7-5-4-6-8-27)42(28-38-14-22(15-39-28)23-16-40-41(3)18-23)17-21-11-24(30(32,33)34)13-25(12-21)31(35,36)37/h11-16,18-20,26-27H,4-10,17H2,1-3H3/t19-,20+,26?.
What are the key properties of cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate?
cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate has a molecular weight of 638.66 g/mol, XLogP of 7.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 88863927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).