4-methoxy-6-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid

C21H26F3N3O5 — CID 127022770

IUPAC4-methoxy-6-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C[C@H]2CN(c3cc(OC)ncn3)CC[C@H]2OC)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O3.C2HF3O2/c1-23-16-6-4-14(5-7-16)10-15-12-22(9-8-17(15)24-2)18-11-19(25-3)21-13-20-18;3-2(4,5)1(6)7/h4-7,11,13,15,17H,8-10,12H2,1-3H3;(H,6,7)/t15-,17+;/m0./s1
InChIKeyUVMUKHFRYONZGX-KPVRICSOSA-N
MW457.45 g/mol
LogP3.21
Rot. Bonds6

About 4-methoxy-6-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid

4-methoxy-6-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 127022770) has the molecular formula C21H26F3N3O5 and a molecular weight of 457.45 g/mol. Its IUPAC name is 4-methoxy-6-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methoxy-6-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
PubChem CID127022770
Molecular FormulaC21H26F3N3O5
Molecular Weight457.45 g/mol
Exact Mass457.18
IUPAC Name4-methoxy-6-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C[C@H]2CN(c3cc(OC)ncn3)CC[C@H]2OC)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O3.C2HF3O2/c1-23-16-6-4-14(5-7-16)10-15-12-22(9-8-17(15)24-2)18-11-19(25-3)21-13-20-18;3-2(4,5)1(6)7/h4-7,11,13,15,17H,8-10,12H2,1-3H3;(H,6,7)/t15-,17+;/m0./s1
InChIKeyUVMUKHFRYONZGX-KPVRICSOSA-N
XLogP3.21
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methoxy-6-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid (CID 127022770) is 4-methoxy-6-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methoxy-6-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methoxy-6-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid is COc1ccc(C[C@H]2CN(c3cc(OC)ncn3)CC[C@H]2OC)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methoxy-6-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is UVMUKHFRYONZGX-KPVRICSOSA-N. The full InChI is InChI=1S/C19H25N3O3.C2HF3O2/c1-23-16-6-4-14(5-7-16)10-15-12-22(9-8-17(15)24-2)18-11-19(25-3)21-13-20-18;3-2(4,5)1(6)7/h4-7,11,13,15,17H,8-10,12H2,1-3H3;(H,6,7)/t15-,17+;/m0./s1.
What are the key properties of 4-methoxy-6-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
4-methoxy-6-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 457.45 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).