(4S)-3-[(3R)-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one

C25H28FNO4 — CID 118374214

IUPAC(4S)-3-[(3R)-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCOC1CCC([C@@H](CC(=O)N2C(=O)OC[C@@H]2c2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H28FNO4/c1-30-21-13-9-18(10-14-21)22(17-7-11-20(26)12-8-17)15-24(28)27-23(16-31-25(27)29)19-5-3-2-4-6-19/h2-8,11-12,18,21-23H,9-10,13-16H2,1H3/t18?,21?,22-,23+/m0/s1
InChIKeyCFDHWKIAYMTBJA-NBMNISKBSA-N
MW425.50 g/mol
LogP5.22
Rot. Bonds6

About (4S)-3-[(3R)-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(3R)-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 118374214) has the molecular formula C25H28FNO4 and a molecular weight of 425.50 g/mol. Its IUPAC name is (4S)-3-[(3R)-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(3R)-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID118374214
Molecular FormulaC25H28FNO4
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Name(4S)-3-[(3R)-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCOC1CCC([C@@H](CC(=O)N2C(=O)OC[C@@H]2c2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H28FNO4/c1-30-21-13-9-18(10-14-21)22(17-7-11-20(26)12-8-17)15-24(28)27-23(16-31-25(27)29)19-5-3-2-4-6-19/h2-8,11-12,18,21-23H,9-10,13-16H2,1H3/t18?,21?,22-,23+/m0/s1
InChIKeyCFDHWKIAYMTBJA-NBMNISKBSA-N
XLogP5.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.50
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(3R)-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(3R)-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 118374214) is (4S)-3-[(3R)-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(3R)-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(3R)-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one is COC1CCC([C@@H](CC(=O)N2C(=O)OC[C@@H]2c2ccccc2)c2ccc(F)cc2)CC1.
What is the InChIKey of (4S)-3-[(3R)-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is CFDHWKIAYMTBJA-NBMNISKBSA-N. The full InChI is InChI=1S/C25H28FNO4/c1-30-21-13-9-18(10-14-21)22(17-7-11-20(26)12-8-17)15-24(28)27-23(16-31-25(27)29)19-5-3-2-4-6-19/h2-8,11-12,18,21-23H,9-10,13-16H2,1H3/t18?,21?,22-,23+/m0/s1.
What are the key properties of (4S)-3-[(3R)-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(3R)-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 425.50 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(3R)-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 118374214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).