1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]urea

C13H14F3N5O — CID 134363573

IUPAC1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]urea
SMILESCN(C(=O)Nc1ccc(C(F)(F)F)nc1)[C@@H]1CCN(C#N)C1
InChIInChI=1S/C13H14F3N5O/c1-20(10-4-5-21(7-10)8-17)12(22)19-9-2-3-11(18-6-9)13(14,15)16/h2-3,6,10H,4-5,7H2,1H3,(H,19,22)/t10-/m1/s1
InChIKeyYPLVMGYIAMUYAZ-SNVBAGLBSA-N
MW313.28 g/mol
LogP2.12
Rot. Bonds2

About 1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]urea

1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 134363573) has the molecular formula C13H14F3N5O and a molecular weight of 313.28 g/mol. Its IUPAC name is 1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID134363573
Molecular FormulaC13H14F3N5O
Molecular Weight313.28 g/mol
Exact Mass313.12
IUPAC Name1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]urea
SMILESCN(C(=O)Nc1ccc(C(F)(F)F)nc1)[C@@H]1CCN(C#N)C1
InChIInChI=1S/C13H14F3N5O/c1-20(10-4-5-21(7-10)8-17)12(22)19-9-2-3-11(18-6-9)13(14,15)16/h2-3,6,10H,4-5,7H2,1H3,(H,19,22)/t10-/m1/s1
InChIKeyYPLVMGYIAMUYAZ-SNVBAGLBSA-N
XLogP2.12
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]urea (CID 134363573) is 1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]urea is CN(C(=O)Nc1ccc(C(F)(F)F)nc1)[C@@H]1CCN(C#N)C1.
What is the InChIKey of 1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is YPLVMGYIAMUYAZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14F3N5O/c1-20(10-4-5-21(7-10)8-17)12(22)19-9-2-3-11(18-6-9)13(14,15)16/h2-3,6,10H,4-5,7H2,1H3,(H,19,22)/t10-/m1/s1.
What are the key properties of 1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]urea?
1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 313.28 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 134363573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).