1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea;hydrochloride

C21H21ClF7N3O — CID 86655712

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea;hydrochloride
SMILESCN(C(=O)N(C)[C@@H]1CNC[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C21H20F7N3O.ClH/c1-30(16-8-13(20(23,24)25)7-14(9-16)21(26,27)28)19(32)31(2)18-11-29-10-17(18)12-3-5-15(22)6-4-12;/h3-9,17-18,29H,10-11H2,1-2H3;1H/t17-,18+;/m0./s1
InChIKeyPYBWSFUQCLOCOL-CJRXIRLBSA-N
MW499.86 g/mol
LogP5.53
Rot. Bonds3

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea;hydrochloride (PubChem CID 86655712) has the molecular formula C21H21ClF7N3O and a molecular weight of 499.86 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea;hydrochloride.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea;hydrochloride
PubChem CID86655712
Molecular FormulaC21H21ClF7N3O
Molecular Weight499.86 g/mol
Exact Mass499.13
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea;hydrochloride
SMILESCN(C(=O)N(C)[C@@H]1CNC[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C21H20F7N3O.ClH/c1-30(16-8-13(20(23,24)25)7-14(9-16)21(26,27)28)19(32)31(2)18-11-29-10-17(18)12-3-5-15(22)6-4-12;/h3-9,17-18,29H,10-11H2,1-2H3;1H/t17-,18+;/m0./s1
InChIKeyPYBWSFUQCLOCOL-CJRXIRLBSA-N
XLogP5.53
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.86
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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)pyrrolidin-3-yl]-1,3-dimethylurea;hydrochloride?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea;hydrochloride (CID 86655712) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea;hydrochloride.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea;hydrochloride?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea;hydrochloride is CN(C(=O)N(C)[C@@H]1CNC[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea;hydrochloride?
The InChIKey is PYBWSFUQCLOCOL-CJRXIRLBSA-N. The full InChI is InChI=1S/C21H20F7N3O.ClH/c1-30(16-8-13(20(23,24)25)7-14(9-16)21(26,27)28)19(32)31(2)18-11-29-10-17(18)12-3-5-15(22)6-4-12;/h3-9,17-18,29H,10-11H2,1-2H3;1H/t17-,18+;/m0./s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea;hydrochloride?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea;hydrochloride has a molecular weight of 499.86 g/mol, XLogP of 5.53, 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-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea;hydrochloride is sourced from PubChem (CID 86655712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).