methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperidin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylate

C25H30F3N3O5 — CID 159143067

IUPACmethyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperidin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)nc(N2CCC(CCC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C25H30F3N3O5/c1-24(2,3)36-21(32)9-8-16-10-12-31(13-11-16)23-29-19(15-20(30-23)22(33)34-4)17-6-5-7-18(14-17)35-25(26,27)28/h5-7,14-16H,8-13H2,1-4H3
InChIKeyRDIJCHLQKMFJQI-UHFFFAOYSA-N
MW509.53 g/mol
LogP5.17
Rot. Bonds7

About methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperidin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylate

methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperidin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylate (PubChem CID 159143067) has the molecular formula C25H30F3N3O5 and a molecular weight of 509.53 g/mol. Its IUPAC name is methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperidin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperidin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylate
PubChem CID159143067
Molecular FormulaC25H30F3N3O5
Molecular Weight509.53 g/mol
Exact Mass509.21
IUPAC Namemethyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperidin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)nc(N2CCC(CCC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C25H30F3N3O5/c1-24(2,3)36-21(32)9-8-16-10-12-31(13-11-16)23-29-19(15-20(30-23)22(33)34-4)17-6-5-7-18(14-17)35-25(26,27)28/h5-7,14-16H,8-13H2,1-4H3
InChIKeyRDIJCHLQKMFJQI-UHFFFAOYSA-N
XLogP5.17
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperidin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperidin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylate (CID 159143067) is methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperidin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperidin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperidin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylate is COC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)nc(N2CCC(CCC(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperidin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylate?
The InChIKey is RDIJCHLQKMFJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O5/c1-24(2,3)36-21(32)9-8-16-10-12-31(13-11-16)23-29-19(15-20(30-23)22(33)34-4)17-6-5-7-18(14-17)35-25(26,27)28/h5-7,14-16H,8-13H2,1-4H3.
What are the key properties of methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperidin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylate?
methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperidin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylate has a molecular weight of 509.53 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperidin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 159143067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).