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

C34H42F6N6O4 — CID 25256043

IUPAC5-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-4,4-dimethylpentanoic acid
SMILESCC[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)OCC(C)(C)CCC(=O)O
InChIInChI=1S/C34H42F6N6O4/c1-6-26-13-28(14-27(7-2)46(26)31(49)50-20-32(3,4)9-8-29(47)48)45(30-41-15-22(16-42-30)23-17-43-44(5)19-23)18-21-10-24(33(35,36)37)12-25(11-21)34(38,39)40/h10-12,15-17,19,26-28H,6-9,13-14,18,20H2,1-5H3,(H,47,48)/t26-,27+,28?
InChIKeyQVMCYQMLSRAIGH-FITHBNAOSA-N
MW712.74 g/mol
LogP7.97
Rot. Bonds12

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

5-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-4,4-dimethylpentanoic acid (PubChem CID 25256043) has the molecular formula C34H42F6N6O4 and a molecular weight of 712.74 g/mol. Its IUPAC name is 5-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-4,4-dimethylpentanoic acid
PubChem CID25256043
Molecular FormulaC34H42F6N6O4
Molecular Weight712.74 g/mol
Exact Mass712.32
IUPAC Name5-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-4,4-dimethylpentanoic acid
SMILESCC[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)OCC(C)(C)CCC(=O)O
InChIInChI=1S/C34H42F6N6O4/c1-6-26-13-28(14-27(7-2)46(26)31(49)50-20-32(3,4)9-8-29(47)48)45(30-41-15-22(16-42-30)23-17-43-44(5)19-23)18-21-10-24(33(35,36)37)12-25(11-21)34(38,39)40/h10-12,15-17,19,26-28H,6-9,13-14,18,20H2,1-5H3,(H,47,48)/t26-,27+,28?
InChIKeyQVMCYQMLSRAIGH-FITHBNAOSA-N
XLogP7.97
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.74
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-4,4-dimethylpentanoic acid?
The IUPAC name of 5-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-4,4-dimethylpentanoic acid (CID 25256043) is 5-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-4,4-dimethylpentanoic acid.
What is the SMILES notation for 5-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-4,4-dimethylpentanoic acid?
The canonical SMILES for 5-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-4,4-dimethylpentanoic 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)OCC(C)(C)CCC(=O)O.
What is the InChIKey of 5-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-4,4-dimethylpentanoic acid?
The InChIKey is QVMCYQMLSRAIGH-FITHBNAOSA-N. The full InChI is InChI=1S/C34H42F6N6O4/c1-6-26-13-28(14-27(7-2)46(26)31(49)50-20-32(3,4)9-8-29(47)48)45(30-41-15-22(16-42-30)23-17-43-44(5)19-23)18-21-10-24(33(35,36)37)12-25(11-21)34(38,39)40/h10-12,15-17,19,26-28H,6-9,13-14,18,20H2,1-5H3,(H,47,48)/t26-,27+,28?.
What are the key properties of 5-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-4,4-dimethylpentanoic acid?
5-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-4,4-dimethylpentanoic acid has a molecular weight of 712.74 g/mol, XLogP of 7.97, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-4,4-dimethylpentanoic acid is sourced from PubChem (CID 25256043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).