3-[(3S,4S)-1-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-3-methoxypiperidin-4-yl]-1,3-oxazolidin-2-one

C27H29FN4O4 — CID 90469641

IUPAC3-[(3S,4S)-1-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-3-methoxypiperidin-4-yl]-1,3-oxazolidin-2-one
SMILESCO[C@H]1CN(C(=O)c2cncn2[C@@H](C)c2ccccc2-c2ccc(F)cc2)CC[C@@H]1N1CCOC1=O
InChIInChI=1S/C27H29FN4O4/c1-18(21-5-3-4-6-22(21)19-7-9-20(28)10-8-19)32-17-29-15-24(32)26(33)30-12-11-23(25(16-30)35-2)31-13-14-36-27(31)34/h3-10,15,17-18,23,25H,11-14,16H2,1-2H3/t18-,23-,25-/m0/s1
InChIKeyCUOMDMKENMUZLX-WYRQLCSISA-N
MW492.55 g/mol
LogP3.98
Rot. Bonds6

About 3-[(3S,4S)-1-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-3-methoxypiperidin-4-yl]-1,3-oxazolidin-2-one

3-[(3S,4S)-1-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-3-methoxypiperidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 90469641) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is 3-[(3S,4S)-1-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-3-methoxypiperidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(3S,4S)-1-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-3-methoxypiperidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID90469641
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name3-[(3S,4S)-1-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-3-methoxypiperidin-4-yl]-1,3-oxazolidin-2-one
SMILESCO[C@H]1CN(C(=O)c2cncn2[C@@H](C)c2ccccc2-c2ccc(F)cc2)CC[C@@H]1N1CCOC1=O
InChIInChI=1S/C27H29FN4O4/c1-18(21-5-3-4-6-22(21)19-7-9-20(28)10-8-19)32-17-29-15-24(32)26(33)30-12-11-23(25(16-30)35-2)31-13-14-36-27(31)34/h3-10,15,17-18,23,25H,11-14,16H2,1-2H3/t18-,23-,25-/m0/s1
InChIKeyCUOMDMKENMUZLX-WYRQLCSISA-N
XLogP3.98
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-1-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-3-methoxypiperidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(3S,4S)-1-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-3-methoxypiperidin-4-yl]-1,3-oxazolidin-2-one (CID 90469641) is 3-[(3S,4S)-1-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-3-methoxypiperidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(3S,4S)-1-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-3-methoxypiperidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(3S,4S)-1-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-3-methoxypiperidin-4-yl]-1,3-oxazolidin-2-one is CO[C@H]1CN(C(=O)c2cncn2[C@@H](C)c2ccccc2-c2ccc(F)cc2)CC[C@@H]1N1CCOC1=O.
What is the InChIKey of 3-[(3S,4S)-1-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-3-methoxypiperidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is CUOMDMKENMUZLX-WYRQLCSISA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-18(21-5-3-4-6-22(21)19-7-9-20(28)10-8-19)32-17-29-15-24(32)26(33)30-12-11-23(25(16-30)35-2)31-13-14-36-27(31)34/h3-10,15,17-18,23,25H,11-14,16H2,1-2H3/t18-,23-,25-/m0/s1.
What are the key properties of 3-[(3S,4S)-1-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-3-methoxypiperidin-4-yl]-1,3-oxazolidin-2-one?
3-[(3S,4S)-1-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-3-methoxypiperidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 492.55 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-1-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-3-methoxypiperidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90469641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).