(3S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide

C21H27FN4O2 — CID 125447763

IUPAC(3S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide
SMILESO=C(NCC1(c2cccc(F)c2)CCOCC1)N1CCC[C@H](c2ncc[nH]2)C1
InChIInChI=1S/C21H27FN4O2/c22-18-5-1-4-17(13-18)21(6-11-28-12-7-21)15-25-20(27)26-10-2-3-16(14-26)19-23-8-9-24-19/h1,4-5,8-9,13,16H,2-3,6-7,10-12,14-15H2,(H,23,24)(H,25,27)/t16-/m0/s1
InChIKeySSQLJXGMXBNUBD-INIZCTEOSA-N
MW386.47 g/mol
LogP3.19
Rot. Bonds4

About (3S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide

(3S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide (PubChem CID 125447763) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is (3S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide
PubChem CID125447763
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name(3S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide
SMILESO=C(NCC1(c2cccc(F)c2)CCOCC1)N1CCC[C@H](c2ncc[nH]2)C1
InChIInChI=1S/C21H27FN4O2/c22-18-5-1-4-17(13-18)21(6-11-28-12-7-21)15-25-20(27)26-10-2-3-16(14-26)19-23-8-9-24-19/h1,4-5,8-9,13,16H,2-3,6-7,10-12,14-15H2,(H,23,24)(H,25,27)/t16-/m0/s1
InChIKeySSQLJXGMXBNUBD-INIZCTEOSA-N
XLogP3.19
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[2-(2,5-difluorophenyl)ethyl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide
CID 97319285
N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 111444284
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carboxamide
CID 86869234
3-(1H-imidazol-2-yl)-N-(2-methyl-3-morpholin-4-ylpropyl)piperidine-1-carboxamide
CID 127345387
4-fluoro-N-[3-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl]benzamide
CID 70755119
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210174
1-[2-(cyclopropylmethyl)pyrazol-3-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea
CID 118763908
6-cyclobutyl-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-methyl-2-oxopyran-3-carboxamide
CID 170510129
(9R)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125170054
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,2-dimethylpropanamide
CID 47071322
N-cyclopentyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methylamino]propanamide
CID 50959923
(2S)-N-cyclopentyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methylamino]propanamide
CID 95125347

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide?
The IUPAC name of (3S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide (CID 125447763) is (3S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide is O=C(NCC1(c2cccc(F)c2)CCOCC1)N1CCC[C@H](c2ncc[nH]2)C1.
What is the InChIKey of (3S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide?
The InChIKey is SSQLJXGMXBNUBD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27FN4O2/c22-18-5-1-4-17(13-18)21(6-11-28-12-7-21)15-25-20(27)26-10-2-3-16(14-26)19-23-8-9-24-19/h1,4-5,8-9,13,16H,2-3,6-7,10-12,14-15H2,(H,23,24)(H,25,27)/t16-/m0/s1.
What are the key properties of (3S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide?
(3S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide has a molecular weight of 386.47 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 125447763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).