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

C35H44F6N6O4 — CID 42602429

IUPAC(5-methoxy-2,2-dimethyl-5-oxopentyl) (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)CCC(=O)OC
InChIInChI=1S/C35H44F6N6O4/c1-7-27-14-29(15-28(8-2)47(27)32(49)51-21-33(3,4)10-9-30(48)50-6)46(31-42-16-23(17-43-31)24-18-44-45(5)20-24)19-22-11-25(34(36,37)38)13-26(12-22)35(39,40)41/h11-13,16-18,20,27-29H,7-10,14-15,19,21H2,1-6H3/t27-,28+,29?
InChIKeyJVYUCKXWDKFQQI-ULJKERAFSA-N
MW726.76 g/mol
LogP8.06
Rot. Bonds12

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

(5-methoxy-2,2-dimethyl-5-oxopentyl) (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 42602429) has the molecular formula C35H44F6N6O4 and a molecular weight of 726.76 g/mol. Its IUPAC name is (5-methoxy-2,2-dimethyl-5-oxopentyl) (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(5-methoxy-2,2-dimethyl-5-oxopentyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
PubChem CID42602429
Molecular FormulaC35H44F6N6O4
Molecular Weight726.76 g/mol
Exact Mass726.33
IUPAC Name(5-methoxy-2,2-dimethyl-5-oxopentyl) (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)CCC(=O)OC
InChIInChI=1S/C35H44F6N6O4/c1-7-27-14-29(15-28(8-2)47(27)32(49)51-21-33(3,4)10-9-30(48)50-6)46(31-42-16-23(17-43-31)24-18-44-45(5)20-24)19-22-11-25(34(36,37)38)13-26(12-22)35(39,40)41/h11-13,16-18,20,27-29H,7-10,14-15,19,21H2,1-6H3/t27-,28+,29?
InChIKeyJVYUCKXWDKFQQI-ULJKERAFSA-N
XLogP8.06
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.76
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (5-methoxy-2,2-dimethyl-5-oxopentyl) (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 (5-methoxy-2,2-dimethyl-5-oxopentyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (CID 42602429) is (5-methoxy-2,2-dimethyl-5-oxopentyl) (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 (5-methoxy-2,2-dimethyl-5-oxopentyl) (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 (5-methoxy-2,2-dimethyl-5-oxopentyl) (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)CCC(=O)OC.
What is the InChIKey of (5-methoxy-2,2-dimethyl-5-oxopentyl) (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 JVYUCKXWDKFQQI-ULJKERAFSA-N. The full InChI is InChI=1S/C35H44F6N6O4/c1-7-27-14-29(15-28(8-2)47(27)32(49)51-21-33(3,4)10-9-30(48)50-6)46(31-42-16-23(17-43-31)24-18-44-45(5)20-24)19-22-11-25(34(36,37)38)13-26(12-22)35(39,40)41/h11-13,16-18,20,27-29H,7-10,14-15,19,21H2,1-6H3/t27-,28+,29?.
What are the key properties of (5-methoxy-2,2-dimethyl-5-oxopentyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
(5-methoxy-2,2-dimethyl-5-oxopentyl) (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 726.76 g/mol, XLogP of 8.06, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-2,2-dimethyl-5-oxopentyl) (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 42602429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).