(3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate

C33H40F6N6O4 — CID 42602647

IUPAC(3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
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)C(=O)OC
InChIInChI=1S/C33H40F6N6O4/c1-7-25-12-27(13-26(8-2)45(25)30(47)49-19-31(3,4)28(46)48-6)44(29-40-14-21(15-41-29)22-16-42-43(5)18-22)17-20-9-23(32(34,35)36)11-24(10-20)33(37,38)39/h9-11,14-16,18,25-27H,7-8,12-13,17,19H2,1-6H3/t25-,26+,27?
InChIKeySQMYXWBMVJRHHP-ZVBBVAIHSA-N
MW698.71 g/mol
LogP7.28
Rot. Bonds10

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

(3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (PubChem CID 42602647) has the molecular formula C33H40F6N6O4 and a molecular weight of 698.71 g/mol. Its IUPAC name is (3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.

Molecular Properties

Compound Name(3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
PubChem CID42602647
Molecular FormulaC33H40F6N6O4
Molecular Weight698.71 g/mol
Exact Mass698.30
IUPAC Name(3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
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)C(=O)OC
InChIInChI=1S/C33H40F6N6O4/c1-7-25-12-27(13-26(8-2)45(25)30(47)49-19-31(3,4)28(46)48-6)44(29-40-14-21(15-41-29)22-16-42-43(5)18-22)17-20-9-23(32(34,35)36)11-24(10-20)33(37,38)39/h9-11,14-16,18,25-27H,7-8,12-13,17,19H2,1-6H3/t25-,26+,27?
InChIKeySQMYXWBMVJRHHP-ZVBBVAIHSA-N
XLogP7.28
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.71
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The IUPAC name of (3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (CID 42602647) is (3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.
What is the SMILES notation for (3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The canonical SMILES for (3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate 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)C(=O)OC.
What is the InChIKey of (3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The InChIKey is SQMYXWBMVJRHHP-ZVBBVAIHSA-N. The full InChI is InChI=1S/C33H40F6N6O4/c1-7-25-12-27(13-26(8-2)45(25)30(47)49-19-31(3,4)28(46)48-6)44(29-40-14-21(15-41-29)22-16-42-43(5)18-22)17-20-9-23(32(34,35)36)11-24(10-20)33(37,38)39/h9-11,14-16,18,25-27H,7-8,12-13,17,19H2,1-6H3/t25-,26+,27?.
What are the key properties of (3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
(3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate has a molecular weight of 698.71 g/mol, XLogP of 7.28, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is sourced from PubChem (CID 42602647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).