1-[[2-[3-(dimethylamino)phenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea

C22H22F3N5O2 — CID 71238616

IUPAC1-[[2-[3-(dimethylamino)phenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea
SMILESCN(C)c1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CO)nc2)c1
InChIInChI=1S/C22H22F3N5O2/c1-30(2)18-5-3-4-14(10-18)20-15(6-9-19(29-20)22(23,24)25)11-27-21(32)28-16-7-8-17(13-31)26-12-16/h3-10,12,31H,11,13H2,1-2H3,(H2,27,28,32)
InChIKeyZGFWHKDVSDMYST-UHFFFAOYSA-N
MW445.45 g/mol
LogP4.04
Rot. Bonds6

About 1-[[2-[3-(dimethylamino)phenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea

1-[[2-[3-(dimethylamino)phenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea (PubChem CID 71238616) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 1-[[2-[3-(dimethylamino)phenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[[2-[3-(dimethylamino)phenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea
PubChem CID71238616
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name1-[[2-[3-(dimethylamino)phenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea
SMILESCN(C)c1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CO)nc2)c1
InChIInChI=1S/C22H22F3N5O2/c1-30(2)18-5-3-4-14(10-18)20-15(6-9-19(29-20)22(23,24)25)11-27-21(32)28-16-7-8-17(13-31)26-12-16/h3-10,12,31H,11,13H2,1-2H3,(H2,27,28,32)
InChIKeyZGFWHKDVSDMYST-UHFFFAOYSA-N
XLogP4.04
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-(dimethylamino)phenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[[2-[3-(dimethylamino)phenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea (CID 71238616) is 1-[[2-[3-(dimethylamino)phenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[[2-[3-(dimethylamino)phenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[[2-[3-(dimethylamino)phenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea is CN(C)c1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CO)nc2)c1.
What is the InChIKey of 1-[[2-[3-(dimethylamino)phenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea?
The InChIKey is ZGFWHKDVSDMYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-30(2)18-5-3-4-14(10-18)20-15(6-9-19(29-20)22(23,24)25)11-27-21(32)28-16-7-8-17(13-31)26-12-16/h3-10,12,31H,11,13H2,1-2H3,(H2,27,28,32).
What are the key properties of 1-[[2-[3-(dimethylamino)phenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea?
1-[[2-[3-(dimethylamino)phenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea has a molecular weight of 445.45 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-(dimethylamino)phenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea is sourced from PubChem (CID 71238616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).