(3S)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide

C20H25FN4O3 — CID 95085974

IUPAC(3S)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
SMILESCCn1c(N2CCC[C@H](C(=O)NCc3ccc(F)cc3)C2)cc(=O)n(C)c1=O
InChIInChI=1S/C20H25FN4O3/c1-3-25-17(11-18(26)23(2)20(25)28)24-10-4-5-15(13-24)19(27)22-12-14-6-8-16(21)9-7-14/h6-9,11,15H,3-5,10,12-13H2,1-2H3,(H,22,27)/t15-/m0/s1
InChIKeyNKNZQCSHBVLHID-HNNXBMFYSA-N
MW388.44 g/mol
LogP1.24
Rot. Bonds5

About (3S)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide

(3S)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide (PubChem CID 95085974) has the molecular formula C20H25FN4O3 and a molecular weight of 388.44 g/mol. Its IUPAC name is (3S)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
PubChem CID95085974
Molecular FormulaC20H25FN4O3
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Name(3S)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
SMILESCCn1c(N2CCC[C@H](C(=O)NCc3ccc(F)cc3)C2)cc(=O)n(C)c1=O
InChIInChI=1S/C20H25FN4O3/c1-3-25-17(11-18(26)23(2)20(25)28)24-10-4-5-15(13-24)19(27)22-12-14-6-8-16(21)9-7-14/h6-9,11,15H,3-5,10,12-13H2,1-2H3,(H,22,27)/t15-/m0/s1
InChIKeyNKNZQCSHBVLHID-HNNXBMFYSA-N
XLogP1.24
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide with MolForge

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Related Compounds

1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-ethylphenyl)methyl]piperidine-3-carboxamide
CID 53107366
(3S)-N-benzyl-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
CID 95086004
(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 95086065
1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 53107368
(3S)-N-butyl-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
CID 93070814
(3R)-N-[(4-chlorophenyl)methyl]-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
CID 95086121
(3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 93062627
1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 46381377
N-(3,4-dimethylphenyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
CID 53107376
(3S)-N-(3,5-dimethoxyphenyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
CID 95086014
(3S)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 93070805
(3S)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
CID 93061242

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide (CID 95085974) is (3S)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide is CCn1c(N2CCC[C@H](C(=O)NCc3ccc(F)cc3)C2)cc(=O)n(C)c1=O.
What is the InChIKey of (3S)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
The InChIKey is NKNZQCSHBVLHID-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25FN4O3/c1-3-25-17(11-18(26)23(2)20(25)28)24-10-4-5-15(13-24)19(27)22-12-14-6-8-16(21)9-7-14/h6-9,11,15H,3-5,10,12-13H2,1-2H3,(H,22,27)/t15-/m0/s1.
What are the key properties of (3S)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 388.44 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 95085974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).