N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide

C25H27FN4O3 — CID 53071409

IUPACN-[(2,5-dimethoxyphenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)C2CCCN(c3ccnc(-c4cccc(F)c4)n3)C2)c1
InChIInChI=1S/C25H27FN4O3/c1-32-21-8-9-22(33-2)19(14-21)15-28-25(31)18-6-4-12-30(16-18)23-10-11-27-24(29-23)17-5-3-7-20(26)13-17/h3,5,7-11,13-14,18H,4,6,12,15-16H2,1-2H3,(H,28,31)
InChIKeyUVPATTZSFMYFGQ-UHFFFAOYSA-N
MW450.51 g/mol
LogP3.83
Rot. Bonds7

About N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide

N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 53071409) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID53071409
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)C2CCCN(c3ccnc(-c4cccc(F)c4)n3)C2)c1
InChIInChI=1S/C25H27FN4O3/c1-32-21-8-9-22(33-2)19(14-21)15-28-25(31)18-6-4-12-30(16-18)23-10-11-27-24(29-23)17-5-3-7-20(26)13-17/h3,5,7-11,13-14,18H,4,6,12,15-16H2,1-2H3,(H,28,31)
InChIKeyUVPATTZSFMYFGQ-UHFFFAOYSA-N
XLogP3.83
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53071367
(3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide
CID 95069972
(3R)-N-benzyl-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95055768
(3R)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 95069941
N-[(4-methoxyphenyl)methyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53071449
N-[(4-bromophenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53006582
(3R)-N-[(2,5-dimethoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069535
(3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
CID 95069950
N-[(2,4-dimethoxyphenyl)methyl]-1-(2-phenylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53078127
1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-(4-phenylbutan-2-yl)piperidine-3-carboxamide
CID 53071413
(3S)-N-[(2-methylphenyl)methyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 95055787
(3R)-N-[(2-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95069851

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide (CID 53071409) is N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide is COc1ccc(OC)c(CNC(=O)C2CCCN(c3ccnc(-c4cccc(F)c4)n3)C2)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is UVPATTZSFMYFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-32-21-8-9-22(33-2)19(14-21)15-28-25(31)18-6-4-12-30(16-18)23-10-11-27-24(29-23)17-5-3-7-20(26)13-17/h3,5,7-11,13-14,18H,4,6,12,15-16H2,1-2H3,(H,28,31).
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 450.51 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 53071409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).