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

C27H30F2N4O2 — CID 86343761

IUPAC[(3S,4R)-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)N1CC[C@@H](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-PNTFMKQHSA-N
MW480.56 g/mol
LogP4.18
Rot. Bonds5

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

[(3S,4R)-3-fluoro-4-morpholin-4-ylpiperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone (PubChem CID 86343761) has the molecular formula C27H30F2N4O2 and a molecular weight of 480.56 g/mol. Its IUPAC name is [(3S,4R)-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,4R)-3-fluoro-4-morpholin-4-ylpiperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone
PubChem CID86343761
Molecular FormulaC27H30F2N4O2
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name[(3S,4R)-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)N1CC[C@@H](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-PNTFMKQHSA-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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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-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,4R)-3-fluoro-4-morpholin-4-ylpiperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone (CID 86343761) is [(3S,4R)-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,4R)-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,4R)-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)N1CC[C@@H](N2CCOCC2)[C@@H](F)C1.
What is the InChIKey of [(3S,4R)-3-fluoro-4-morpholin-4-ylpiperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone?
The InChIKey is CRYVIBYZZDWOQS-PNTFMKQHSA-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,4R)-3-fluoro-4-morpholin-4-ylpiperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone?
[(3S,4R)-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,4R)-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 86343761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).