N-ethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide

C21H27FN4O2 — CID 97283913

IUPACN-ethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCCN(C[C@H]1CCCN(CCc2cccc(F)c2)C1)C(=O)c1cnc[nH]c1=O
InChIInChI=1S/C21H27FN4O2/c1-2-26(21(28)19-12-23-15-24-20(19)27)14-17-6-4-9-25(13-17)10-8-16-5-3-7-18(22)11-16/h3,5,7,11-12,15,17H,2,4,6,8-10,13-14H2,1H3,(H,23,24,27)/t17-/m0/s1
InChIKeyXOXZQRHJGSXCTE-KRWDZBQOSA-N
MW386.47 g/mol
LogP2.33
Rot. Bonds7

About N-ethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide

N-ethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 97283913) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is N-ethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID97283913
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC NameN-ethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCCN(C[C@H]1CCCN(CCc2cccc(F)c2)C1)C(=O)c1cnc[nH]c1=O
InChIInChI=1S/C21H27FN4O2/c1-2-26(21(28)19-12-23-15-24-20(19)27)14-17-6-4-9-25(13-17)10-8-16-5-3-7-18(22)11-16/h3,5,7,11-12,15,17H,2,4,6,8-10,13-14H2,1H3,(H,23,24,27)/t17-/m0/s1
InChIKeyXOXZQRHJGSXCTE-KRWDZBQOSA-N
XLogP2.33
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 45235384
N,5-diethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
CID 97275993
N-ethyl-N-[[(3R)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]cyclopropanecarboxamide
CID 42393054
N-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
CID 56701966
N-ethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1H-indole-5-carboxamide
CID 42157128
N-ethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methylpiperidine-4-carboxamide
CID 42594720
N-ethyl-N-[[(3R)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-4-methyl-2-oxopentanamide
CID 42557076
N-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-2-imidazol-1-ylacetamide
CID 45228521
N-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 45216720
N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1,3-oxazole-5-carboxamide
CID 72876962
4-chloro-N-ethyl-2-fluoro-N-[[(3R)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide
CID 42415674
N-ethyl-N-[[(3R)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
CID 97454121

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-ethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 97283913) is N-ethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-ethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-ethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide is CCN(C[C@H]1CCCN(CCc2cccc(F)c2)C1)C(=O)c1cnc[nH]c1=O.
What is the InChIKey of N-ethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is XOXZQRHJGSXCTE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-2-26(21(28)19-12-23-15-24-20(19)27)14-17-6-4-9-25(13-17)10-8-16-5-3-7-18(22)11-16/h3,5,7,11-12,15,17H,2,4,6,8-10,13-14H2,1H3,(H,23,24,27)/t17-/m0/s1.
What are the key properties of N-ethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
N-ethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 386.47 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 97283913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).