1-[(1S)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylurea

C18H20F3N3O — CID 52521709

IUPAC1-[(1S)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylurea
SMILESCC(C)(C)[C@H](NC(=O)Nc1ccccn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N3O/c1-17(2,3)15(12-7-6-8-13(11-12)18(19,20)21)24-16(25)23-14-9-4-5-10-22-14/h4-11,15H,1-3H3,(H2,22,23,24,25)/t15-/m1/s1
InChIKeyXETITFUORDMXRU-OAHLLOKOSA-N
MW351.37 g/mol
LogP5.01
Rot. Bonds3

About 1-[(1S)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylurea

1-[(1S)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylurea (PubChem CID 52521709) has the molecular formula C18H20F3N3O and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-[(1S)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylurea.

Molecular Properties

Compound Name1-[(1S)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylurea
PubChem CID52521709
Molecular FormulaC18H20F3N3O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC Name1-[(1S)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylurea
SMILESCC(C)(C)[C@H](NC(=O)Nc1ccccn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N3O/c1-17(2,3)15(12-7-6-8-13(11-12)18(19,20)21)24-16(25)23-14-9-4-5-10-22-14/h4-11,15H,1-3H3,(H2,22,23,24,25)/t15-/m1/s1
InChIKeyXETITFUORDMXRU-OAHLLOKOSA-N
XLogP5.01
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.37
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylurea?
The IUPAC name of 1-[(1S)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylurea (CID 52521709) is 1-[(1S)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylurea.
What is the SMILES notation for 1-[(1S)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylurea?
The canonical SMILES for 1-[(1S)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylurea is CC(C)(C)[C@H](NC(=O)Nc1ccccn1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(1S)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylurea?
The InChIKey is XETITFUORDMXRU-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20F3N3O/c1-17(2,3)15(12-7-6-8-13(11-12)18(19,20)21)24-16(25)23-14-9-4-5-10-22-14/h4-11,15H,1-3H3,(H2,22,23,24,25)/t15-/m1/s1.
What are the key properties of 1-[(1S)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylurea?
1-[(1S)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylurea has a molecular weight of 351.37 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylurea is sourced from PubChem (CID 52521709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).