1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea

C28H27F7N4O5 — CID 86655728

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)[C@@H]1CN(C(=O)CN2C(=O)OC(C)(C)C2=O)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H27F7N4O5/c1-26(2)23(41)39(25(43)44-26)14-22(40)38-12-20(15-5-7-18(29)8-6-15)21(13-38)37(4)24(42)36(3)19-10-16(27(30,31)32)9-17(11-19)28(33,34)35/h5-11,20-21H,12-14H2,1-4H3/t20-,21+/m0/s1
InChIKeyRWOKIALXMMVTRY-LEWJYISDSA-N
MW632.53 g/mol
LogP5.10
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea (PubChem CID 86655728) has the molecular formula C28H27F7N4O5 and a molecular weight of 632.53 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
PubChem CID86655728
Molecular FormulaC28H27F7N4O5
Molecular Weight632.53 g/mol
Exact Mass632.19
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)[C@@H]1CN(C(=O)CN2C(=O)OC(C)(C)C2=O)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H27F7N4O5/c1-26(2)23(41)39(25(43)44-26)14-22(40)38-12-20(15-5-7-18(29)8-6-15)21(13-38)37(4)24(42)36(3)19-10-16(27(30,31)32)9-17(11-19)28(33,34)35/h5-11,20-21H,12-14H2,1-4H3/t20-,21+/m0/s1
InChIKeyRWOKIALXMMVTRY-LEWJYISDSA-N
XLogP5.10
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.53
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea (CID 86655728) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea is CN(C(=O)N(C)[C@@H]1CN(C(=O)CN2C(=O)OC(C)(C)C2=O)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The InChIKey is RWOKIALXMMVTRY-LEWJYISDSA-N. The full InChI is InChI=1S/C28H27F7N4O5/c1-26(2)23(41)39(25(43)44-26)14-22(40)38-12-20(15-5-7-18(29)8-6-15)21(13-38)37(4)24(42)36(3)19-10-16(27(30,31)32)9-17(11-19)28(33,34)35/h5-11,20-21H,12-14H2,1-4H3/t20-,21+/m0/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea has a molecular weight of 632.53 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea is sourced from PubChem (CID 86655728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).