1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluoro-2-methylphenyl)pyrrolidin-3-yl]-1,3-dimethylurea

C22H22F7N3O — CID 87317727

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluoro-2-methylphenyl)pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCc1cc(F)ccc1[C@@H]1CNC[C@H]1N(C)C(=O)N(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H22F7N3O/c1-12-6-15(23)4-5-17(12)18-10-30-11-19(18)32(3)20(33)31(2)16-8-13(21(24,25)26)7-14(9-16)22(27,28)29/h4-9,18-19,30H,10-11H2,1-3H3/t18-,19+/m0/s1
InChIKeyVFQYEXNGQYYQLZ-RBUKOAKNSA-N
MW477.42 g/mol
LogP5.42
Rot. Bonds3

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluoro-2-methylphenyl)pyrrolidin-3-yl]-1,3-dimethylurea (PubChem CID 87317727) has the molecular formula C22H22F7N3O and a molecular weight of 477.42 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluoro-2-methylphenyl)pyrrolidin-3-yl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluoro-2-methylphenyl)pyrrolidin-3-yl]-1,3-dimethylurea
PubChem CID87317727
Molecular FormulaC22H22F7N3O
Molecular Weight477.42 g/mol
Exact Mass477.17
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluoro-2-methylphenyl)pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCc1cc(F)ccc1[C@@H]1CNC[C@H]1N(C)C(=O)N(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H22F7N3O/c1-12-6-15(23)4-5-17(12)18-10-30-11-19(18)32(3)20(33)31(2)16-8-13(21(24,25)26)7-14(9-16)22(27,28)29/h4-9,18-19,30H,10-11H2,1-3H3/t18-,19+/m0/s1
InChIKeyVFQYEXNGQYYQLZ-RBUKOAKNSA-N
XLogP5.42
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.42
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluoro-2-methylphenyl)pyrrolidin-3-yl]-1,3-dimethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluoro-2-methylphenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluoro-2-methylphenyl)pyrrolidin-3-yl]-1,3-dimethylurea (CID 87317727) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluoro-2-methylphenyl)pyrrolidin-3-yl]-1,3-dimethylurea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluoro-2-methylphenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluoro-2-methylphenyl)pyrrolidin-3-yl]-1,3-dimethylurea is Cc1cc(F)ccc1[C@@H]1CNC[C@H]1N(C)C(=O)N(C)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-fluoro-2-methylphenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The InChIKey is VFQYEXNGQYYQLZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H22F7N3O/c1-12-6-15(23)4-5-17(12)18-10-30-11-19(18)32(3)20(33)31(2)16-8-13(21(24,25)26)7-14(9-16)22(27,28)29/h4-9,18-19,30H,10-11H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluoro-2-methylphenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluoro-2-methylphenyl)pyrrolidin-3-yl]-1,3-dimethylurea has a molecular weight of 477.42 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluoro-2-methylphenyl)pyrrolidin-3-yl]-1,3-dimethylurea is sourced from PubChem (CID 87317727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).