1-methyl-3-(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)urea

C14H19F3N4O — CID 99790202

IUPAC1-methyl-3-(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)urea
SMILESCc1nc(N2CCCC2)ccc1NC(=O)N(C)CC(F)(F)F
InChIInChI=1S/C14H19F3N4O/c1-10-11(19-13(22)20(2)9-14(15,16)17)5-6-12(18-10)21-7-3-4-8-21/h5-6H,3-4,7-9H2,1-2H3,(H,19,22)
InChIKeyXPWFZUDTTMEERL-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.02
Rot. Bonds3

About 1-methyl-3-(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)urea

1-methyl-3-(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)urea (PubChem CID 99790202) has the molecular formula C14H19F3N4O and a molecular weight of 316.33 g/mol. Its IUPAC name is 1-methyl-3-(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-methyl-3-(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)urea
PubChem CID99790202
Molecular FormulaC14H19F3N4O
Molecular Weight316.33 g/mol
Exact Mass316.15
IUPAC Name1-methyl-3-(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)urea
SMILESCc1nc(N2CCCC2)ccc1NC(=O)N(C)CC(F)(F)F
InChIInChI=1S/C14H19F3N4O/c1-10-11(19-13(22)20(2)9-14(15,16)17)5-6-12(18-10)21-7-3-4-8-21/h5-6H,3-4,7-9H2,1-2H3,(H,19,22)
InChIKeyXPWFZUDTTMEERL-UHFFFAOYSA-N
XLogP3.02
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-methyl-3-(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)urea (CID 99790202) is 1-methyl-3-(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-methyl-3-(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-methyl-3-(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)urea is Cc1nc(N2CCCC2)ccc1NC(=O)N(C)CC(F)(F)F.
What is the InChIKey of 1-methyl-3-(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is XPWFZUDTTMEERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O/c1-10-11(19-13(22)20(2)9-14(15,16)17)5-6-12(18-10)21-7-3-4-8-21/h5-6H,3-4,7-9H2,1-2H3,(H,19,22).
What are the key properties of 1-methyl-3-(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)urea?
1-methyl-3-(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 316.33 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 99790202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).