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

C29H29F7N4O5 — CID 86655687

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)[C@@H]1CCN(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/C29H29F7N4O5/c1-27(2)24(42)40(26(44)45-27)15-23(41)39-10-9-22(21(14-39)16-5-7-19(30)8-6-16)38(4)25(43)37(3)20-12-17(28(31,32)33)11-18(13-20)29(34,35)36/h5-8,11-13,21-22H,9-10,14-15H2,1-4H3/t21-,22+/m0/s1
InChIKeyZBPWKFCHUFIIND-FCHUYYIVSA-N
MW646.56 g/mol
LogP5.49
Rot. Bonds5

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea (PubChem CID 86655687) has the molecular formula C29H29F7N4O5 and a molecular weight of 646.56 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea
PubChem CID86655687
Molecular FormulaC29H29F7N4O5
Molecular Weight646.56 g/mol
Exact Mass646.20
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)[C@@H]1CCN(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/C29H29F7N4O5/c1-27(2)24(42)40(26(44)45-27)15-23(41)39-10-9-22(21(14-39)16-5-7-19(30)8-6-16)38(4)25(43)37(3)20-12-17(28(31,32)33)11-18(13-20)29(34,35)36/h5-8,11-13,21-22H,9-10,14-15H2,1-4H3/t21-,22+/m0/s1
InChIKeyZBPWKFCHUFIIND-FCHUYYIVSA-N
XLogP5.49
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.56
LogP ≤ 55.49
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-[(3R,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea (CID 86655687) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea is CN(C(=O)N(C)[C@@H]1CCN(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-[(3R,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea?
The InChIKey is ZBPWKFCHUFIIND-FCHUYYIVSA-N. The full InChI is InChI=1S/C29H29F7N4O5/c1-27(2)24(42)40(26(44)45-27)15-23(41)39-10-9-22(21(14-39)16-5-7-19(30)8-6-16)38(4)25(43)37(3)20-12-17(28(31,32)33)11-18(13-20)29(34,35)36/h5-8,11-13,21-22H,9-10,14-15H2,1-4H3/t21-,22+/m0/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea has a molecular weight of 646.56 g/mol, XLogP of 5.49, 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-[(3R,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea is sourced from PubChem (CID 86655687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).