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

C23H22BrFN4O — CID 53006582

IUPACN-[(4-bromophenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(Br)cc1)C1CCCN(c2ccnc(-c3cccc(F)c3)n2)C1
InChIInChI=1S/C23H22BrFN4O/c24-19-8-6-16(7-9-19)14-27-23(30)18-4-2-12-29(15-18)21-10-11-26-22(28-21)17-3-1-5-20(25)13-17/h1,3,5-11,13,18H,2,4,12,14-15H2,(H,27,30)
InChIKeyHTNGUBUYQNWKOU-UHFFFAOYSA-N
MW469.36 g/mol
LogP4.58
Rot. Bonds5

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

N-[(4-bromophenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 53006582) has the molecular formula C23H22BrFN4O and a molecular weight of 469.36 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID53006582
Molecular FormulaC23H22BrFN4O
Molecular Weight469.36 g/mol
Exact Mass468.10
IUPAC NameN-[(4-bromophenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(Br)cc1)C1CCCN(c2ccnc(-c3cccc(F)c3)n2)C1
InChIInChI=1S/C23H22BrFN4O/c24-19-8-6-16(7-9-19)14-27-23(30)18-4-2-12-29(15-18)21-10-11-26-22(28-21)17-3-1-5-20(25)13-17/h1,3,5-11,13,18H,2,4,12,14-15H2,(H,27,30)
InChIKeyHTNGUBUYQNWKOU-UHFFFAOYSA-N
XLogP4.58
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-benzyl-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95055768
(3S)-N-[(4-bromophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 93065835
(3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide
CID 95069972
N-benzyl-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53033911
(3R)-N-[(4-fluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95055755
N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53071409
N-[(4-methoxyphenyl)methyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53071449
1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-(4-phenylbutan-2-yl)piperidine-3-carboxamide
CID 53071413
(3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
CID 95069950
(3R)-N-(3-chloro-4-methylphenyl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95069935
(3R)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 95069941
N-(3-fluorophenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53033873

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide (CID 53006582) is N-[(4-bromophenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide is O=C(NCc1ccc(Br)cc1)C1CCCN(c2ccnc(-c3cccc(F)c3)n2)C1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is HTNGUBUYQNWKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrFN4O/c24-19-8-6-16(7-9-19)14-27-23(30)18-4-2-12-29(15-18)21-10-11-26-22(28-21)17-3-1-5-20(25)13-17/h1,3,5-11,13,18H,2,4,12,14-15H2,(H,27,30).
What are the key properties of N-[(4-bromophenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
N-[(4-bromophenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 469.36 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 53006582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).