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

C31H33F7N4O4 — CID 86655750

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexanecarbonyl]pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)[C@@H]1CN(C(=O)C2CCC(N3CCOC3=O)CC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H33F7N4O4/c1-39(24-14-20(30(33,34)35)13-21(15-24)31(36,37)38)28(44)40(2)26-17-41(16-25(26)18-3-7-22(32)8-4-18)27(43)19-5-9-23(10-6-19)42-11-12-46-29(42)45/h3-4,7-8,13-15,19,23,25-26H,5-6,9-12,16-17H2,1-2H3/t19?,23?,25-,26+/m0/s1
InChIKeyBVJJHOACAGJXEO-DMEXSXSMSA-N
MW658.62 g/mol
LogP6.36
Rot. Bonds5

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexanecarbonyl]pyrrolidin-3-yl]-1,3-dimethylurea (PubChem CID 86655750) has the molecular formula C31H33F7N4O4 and a molecular weight of 658.62 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexanecarbonyl]pyrrolidin-3-yl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexanecarbonyl]pyrrolidin-3-yl]-1,3-dimethylurea
PubChem CID86655750
Molecular FormulaC31H33F7N4O4
Molecular Weight658.62 g/mol
Exact Mass658.24
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexanecarbonyl]pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)[C@@H]1CN(C(=O)C2CCC(N3CCOC3=O)CC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H33F7N4O4/c1-39(24-14-20(30(33,34)35)13-21(15-24)31(36,37)38)28(44)40(2)26-17-41(16-25(26)18-3-7-22(32)8-4-18)27(43)19-5-9-23(10-6-19)42-11-12-46-29(42)45/h3-4,7-8,13-15,19,23,25-26H,5-6,9-12,16-17H2,1-2H3/t19?,23?,25-,26+/m0/s1
InChIKeyBVJJHOACAGJXEO-DMEXSXSMSA-N
XLogP6.36
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.62
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexanecarbonyl]pyrrolidin-3-yl]-1,3-dimethylurea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexanecarbonyl]pyrrolidin-3-yl]-1,3-dimethylurea (CID 86655750) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexanecarbonyl]pyrrolidin-3-yl]-1,3-dimethylurea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexanecarbonyl]pyrrolidin-3-yl]-1,3-dimethylurea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexanecarbonyl]pyrrolidin-3-yl]-1,3-dimethylurea is CN(C(=O)N(C)[C@@H]1CN(C(=O)C2CCC(N3CCOC3=O)CC2)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)-4-(4-fluorophenyl)-1-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexanecarbonyl]pyrrolidin-3-yl]-1,3-dimethylurea?
The InChIKey is BVJJHOACAGJXEO-DMEXSXSMSA-N. The full InChI is InChI=1S/C31H33F7N4O4/c1-39(24-14-20(30(33,34)35)13-21(15-24)31(36,37)38)28(44)40(2)26-17-41(16-25(26)18-3-7-22(32)8-4-18)27(43)19-5-9-23(10-6-19)42-11-12-46-29(42)45/h3-4,7-8,13-15,19,23,25-26H,5-6,9-12,16-17H2,1-2H3/t19?,23?,25-,26+/m0/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexanecarbonyl]pyrrolidin-3-yl]-1,3-dimethylurea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexanecarbonyl]pyrrolidin-3-yl]-1,3-dimethylurea has a molecular weight of 658.62 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexanecarbonyl]pyrrolidin-3-yl]-1,3-dimethylurea is sourced from PubChem (CID 86655750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).