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

C26H26F7N3O3 — CID 86655790

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)[C@@H]1CN(C(=O)[C@@H]2CCCO2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H26F7N3O3/c1-34(19-11-16(25(28,29)30)10-17(12-19)26(31,32)33)24(38)35(2)21-14-36(23(37)22-4-3-9-39-22)13-20(21)15-5-7-18(27)8-6-15/h5-8,10-12,20-22H,3-4,9,13-14H2,1-2H3/t20-,21+,22-/m0/s1
InChIKeyLKMHSBCTQANYTL-BDTNDASRSA-N
MW561.50 g/mol
LogP5.52
Rot. Bonds4

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea (PubChem CID 86655790) has the molecular formula C26H26F7N3O3 and a molecular weight of 561.50 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea
PubChem CID86655790
Molecular FormulaC26H26F7N3O3
Molecular Weight561.50 g/mol
Exact Mass561.19
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)[C@@H]1CN(C(=O)[C@@H]2CCCO2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H26F7N3O3/c1-34(19-11-16(25(28,29)30)10-17(12-19)26(31,32)33)24(38)35(2)21-14-36(23(37)22-4-3-9-39-22)13-20(21)15-5-7-18(27)8-6-15/h5-8,10-12,20-22H,3-4,9,13-14H2,1-2H3/t20-,21+,22-/m0/s1
InChIKeyLKMHSBCTQANYTL-BDTNDASRSA-N
XLogP5.52
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.50
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-[(2S)-oxolane-2-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea (CID 86655790) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[(2S)-oxolane-2-carbonyl]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-[(2S)-oxolane-2-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea is CN(C(=O)N(C)[C@@H]1CN(C(=O)[C@@H]2CCCO2)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-[(2S)-oxolane-2-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea?
The InChIKey is LKMHSBCTQANYTL-BDTNDASRSA-N. The full InChI is InChI=1S/C26H26F7N3O3/c1-34(19-11-16(25(28,29)30)10-17(12-19)26(31,32)33)24(38)35(2)21-14-36(23(37)22-4-3-9-39-22)13-20(21)15-5-7-18(27)8-6-15/h5-8,10-12,20-22H,3-4,9,13-14H2,1-2H3/t20-,21+,22-/m0/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea has a molecular weight of 561.50 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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-[(2S)-oxolane-2-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea is sourced from PubChem (CID 86655790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).