[(3S)-3-fluoro-4-morpholin-4-ylpiperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone

C27H30F2N4O2 — CID 90469104

IUPAC[(3S)-3-fluoro-4-morpholin-4-ylpiperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone
SMILESC[C@@H](c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)N1CCC(N2CCOCC2)[C@@H](F)C1
InChIInChI=1S/C27H30F2N4O2/c1-19(22-4-2-3-5-23(22)20-6-8-21(28)9-7-20)33-18-30-16-26(33)27(34)32-11-10-25(24(29)17-32)31-12-14-35-15-13-31/h2-9,16,18-19,24-25H,10-15,17H2,1H3/t19-,24-,25?/m0/s1
InChIKeyCRYVIBYZZDWOQS-XIJCICFPSA-N
MW480.56 g/mol
LogP4.18
Rot. Bonds5

About [(3S)-3-fluoro-4-morpholin-4-ylpiperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone

[(3S)-3-fluoro-4-morpholin-4-ylpiperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone (PubChem CID 90469104) has the molecular formula C27H30F2N4O2 and a molecular weight of 480.56 g/mol. Its IUPAC name is [(3S)-3-fluoro-4-morpholin-4-ylpiperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-fluoro-4-morpholin-4-ylpiperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone
PubChem CID90469104
Molecular FormulaC27H30F2N4O2
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name[(3S)-3-fluoro-4-morpholin-4-ylpiperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone
SMILESC[C@@H](c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)N1CCC(N2CCOCC2)[C@@H](F)C1
InChIInChI=1S/C27H30F2N4O2/c1-19(22-4-2-3-5-23(22)20-6-8-21(28)9-7-20)33-18-30-16-26(33)27(34)32-11-10-25(24(29)17-32)31-12-14-35-15-13-31/h2-9,16,18-19,24-25H,10-15,17H2,1H3/t19-,24-,25?/m0/s1
InChIKeyCRYVIBYZZDWOQS-XIJCICFPSA-N
XLogP4.18
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]pyrazine-2-carboxamide
CID 137641043
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-(naphthalen-1-ylmethyl)imidazole-4-carboxamide
CID 44449016
(1-Methylimidazol-4-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 72195775
(3-Methylimidazol-4-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 72195777
7-(4-Methylimidazol-1-yl)-2-[[7-(trifluoromethyl)naphthalen-1-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118726364
(4-Cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanone
CID 155669591
(4-Cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[3-[(2,4-difluorophenyl)methyl]imidazol-4-yl]methanone
CID 155669594
8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-methoxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3422137
8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 4624851
7-[3-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride
CID 45261953
(R)-1-(3,4-difluorobenzyl)-5-ethyl-7-isopropyl-2-(6-(morpholine-4-carbonyl)pyridin-3-yl)-7,8-dihydro-1H-imidazo[2,1-b]purin-4(5H)-one
CID 54581675
(R)-1-(3,4-difluorobenzyl)-5-ethyl-7-isopropyl-2-(6-morpholinopyridin-3-yl)-7,8-dihydro-1H-imidazo[2,1-b]purin-4(5H)-one
CID 54585520

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-fluoro-4-morpholin-4-ylpiperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone?
The IUPAC name of [(3S)-3-fluoro-4-morpholin-4-ylpiperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone (CID 90469104) is [(3S)-3-fluoro-4-morpholin-4-ylpiperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone.
What is the SMILES notation for [(3S)-3-fluoro-4-morpholin-4-ylpiperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone?
The canonical SMILES for [(3S)-3-fluoro-4-morpholin-4-ylpiperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone is C[C@@H](c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)N1CCC(N2CCOCC2)[C@@H](F)C1.
What is the InChIKey of [(3S)-3-fluoro-4-morpholin-4-ylpiperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone?
The InChIKey is CRYVIBYZZDWOQS-XIJCICFPSA-N. The full InChI is InChI=1S/C27H30F2N4O2/c1-19(22-4-2-3-5-23(22)20-6-8-21(28)9-7-20)33-18-30-16-26(33)27(34)32-11-10-25(24(29)17-32)31-12-14-35-15-13-31/h2-9,16,18-19,24-25H,10-15,17H2,1H3/t19-,24-,25?/m0/s1.
What are the key properties of [(3S)-3-fluoro-4-morpholin-4-ylpiperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone?
[(3S)-3-fluoro-4-morpholin-4-ylpiperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone has a molecular weight of 480.56 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-fluoro-4-morpholin-4-ylpiperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone is sourced from PubChem (CID 90469104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).