(3S)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide

C21H23FN4O2 — CID 92866288

IUPAC(3S)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
SMILESCc1oc2ncnc(N3CCC[C@H](C(=O)NCc4ccc(F)cc4)C3)c2c1C
InChIInChI=1S/C21H23FN4O2/c1-13-14(2)28-21-18(13)19(24-12-25-21)26-9-3-4-16(11-26)20(27)23-10-15-5-7-17(22)8-6-15/h5-8,12,16H,3-4,9-11H2,1-2H3,(H,23,27)/t16-/m0/s1
InChIKeyUHSHMJKGXFEBGN-INIZCTEOSA-N
MW382.44 g/mol
LogP3.51
Rot. Bonds4

About (3S)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide

(3S)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide (PubChem CID 92866288) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is (3S)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
PubChem CID92866288
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name(3S)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
SMILESCc1oc2ncnc(N3CCC[C@H](C(=O)NCc4ccc(F)cc4)C3)c2c1C
InChIInChI=1S/C21H23FN4O2/c1-13-14(2)28-21-18(13)19(24-12-25-21)26-9-3-4-16(11-26)20(27)23-10-15-5-7-17(22)8-6-15/h5-8,12,16H,3-4,9-11H2,1-2H3,(H,23,27)/t16-/m0/s1
InChIKeyUHSHMJKGXFEBGN-INIZCTEOSA-N
XLogP3.51
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 46290089
(3R)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 92866359
(3R)-N-[(4-chlorophenyl)methyl]-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92866185
(3S)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 92866358
1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-ethylphenyl)methyl]piperidine-4-carboxamide
CID 46289986
N-(2-chloro-4-fluorophenyl)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 46290069
(3S)-N-cyclooctyl-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92866194
(3R)-N-[(4-methoxyphenyl)methyl]-1-(2,5,6-trimethylfuro[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92866465
(3R)-N-[(3-fluorophenyl)methyl]-1-(2,5,6-trimethylfuro[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92866611
(3R)-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 92745865
(3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92866343
(3R)-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 92723545

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide (CID 92866288) is (3S)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide is Cc1oc2ncnc(N3CCC[C@H](C(=O)NCc4ccc(F)cc4)C3)c2c1C.
What is the InChIKey of (3S)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
The InChIKey is UHSHMJKGXFEBGN-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-13-14(2)28-21-18(13)19(24-12-25-21)26-9-3-4-16(11-26)20(27)23-10-15-5-7-17(22)8-6-15/h5-8,12,16H,3-4,9-11H2,1-2H3,(H,23,27)/t16-/m0/s1.
What are the key properties of (3S)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 382.44 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92866288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).