N-butyl-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide

C21H27FN4O — CID 53035577

IUPACN-butyl-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
SMILESCCCCN(C)C(=O)C1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1
InChIInChI=1S/C21H27FN4O/c1-3-4-10-25(2)20(27)17-8-6-11-26(15-17)21-23-13-18(14-24-21)16-7-5-9-19(22)12-16/h5,7,9,12-14,17H,3-4,6,8,10-11,15H2,1-2H3
InChIKeyYNVJUMHDACYDTD-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.76
Rot. Bonds6

About N-butyl-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide

N-butyl-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide (PubChem CID 53035577) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is N-butyl-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
PubChem CID53035577
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC NameN-butyl-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
SMILESCCCCN(C)C(=O)C1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1
InChIInChI=1S/C21H27FN4O/c1-3-4-10-25(2)20(27)17-8-6-11-26(15-17)21-23-13-18(14-24-21)16-7-5-9-19(22)12-16/h5,7,9,12-14,17H,3-4,6,8,10-11,15H2,1-2H3
InChIKeyYNVJUMHDACYDTD-UHFFFAOYSA-N
XLogP3.76
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of N-butyl-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide (CID 53035577) is N-butyl-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for N-butyl-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for N-butyl-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide is CCCCN(C)C(=O)C1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1.
What is the InChIKey of N-butyl-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?
The InChIKey is YNVJUMHDACYDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-3-4-10-25(2)20(27)17-8-6-11-26(15-17)21-23-13-18(14-24-21)16-7-5-9-19(22)12-16/h5,7,9,12-14,17H,3-4,6,8,10-11,15H2,1-2H3.
What are the key properties of N-butyl-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?
N-butyl-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide has a molecular weight of 370.47 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 53035577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).