1-[[3-(5-chloro-2-pyridinyl)phenyl]methyl]-1-propyl-3-[4-(trifluoromethoxy)phenyl]urea

C23H21ClF3N3O2 — CID 90014431

IUPAC1-[[3-(5-chloro-2-pyridinyl)phenyl]methyl]-1-propyl-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCCN(Cc1cccc(-c2ccc(Cl)cn2)c1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H21ClF3N3O2/c1-2-12-30(22(31)29-19-7-9-20(10-8-19)32-23(25,26)27)15-16-4-3-5-17(13-16)21-11-6-18(24)14-28-21/h3-11,13-14H,2,12,15H2,1H3,(H,29,31)
InChIKeyXJKDTSOTGLIOKJ-UHFFFAOYSA-N
MW463.89 g/mol
LogP6.74
Rot. Bonds7

About 1-[[3-(5-chloro-2-pyridinyl)phenyl]methyl]-1-propyl-3-[4-(trifluoromethoxy)phenyl]urea

1-[[3-(5-chloro-2-pyridinyl)phenyl]methyl]-1-propyl-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 90014431) has the molecular formula C23H21ClF3N3O2 and a molecular weight of 463.89 g/mol. Its IUPAC name is 1-[[3-(5-chloro-2-pyridinyl)phenyl]methyl]-1-propyl-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[[3-(5-chloro-2-pyridinyl)phenyl]methyl]-1-propyl-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID90014431
Molecular FormulaC23H21ClF3N3O2
Molecular Weight463.89 g/mol
Exact Mass463.13
IUPAC Name1-[[3-(5-chloro-2-pyridinyl)phenyl]methyl]-1-propyl-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCCN(Cc1cccc(-c2ccc(Cl)cn2)c1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H21ClF3N3O2/c1-2-12-30(22(31)29-19-7-9-20(10-8-19)32-23(25,26)27)15-16-4-3-5-17(13-16)21-11-6-18(24)14-28-21/h3-11,13-14H,2,12,15H2,1H3,(H,29,31)
InChIKeyXJKDTSOTGLIOKJ-UHFFFAOYSA-N
XLogP6.74
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.89
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(5-chloro-2-pyridinyl)phenyl]methyl]-1-propyl-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[[3-(5-chloro-2-pyridinyl)phenyl]methyl]-1-propyl-3-[4-(trifluoromethoxy)phenyl]urea (CID 90014431) is 1-[[3-(5-chloro-2-pyridinyl)phenyl]methyl]-1-propyl-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[[3-(5-chloro-2-pyridinyl)phenyl]methyl]-1-propyl-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[[3-(5-chloro-2-pyridinyl)phenyl]methyl]-1-propyl-3-[4-(trifluoromethoxy)phenyl]urea is CCCN(Cc1cccc(-c2ccc(Cl)cn2)c1)C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[[3-(5-chloro-2-pyridinyl)phenyl]methyl]-1-propyl-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is XJKDTSOTGLIOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O2/c1-2-12-30(22(31)29-19-7-9-20(10-8-19)32-23(25,26)27)15-16-4-3-5-17(13-16)21-11-6-18(24)14-28-21/h3-11,13-14H,2,12,15H2,1H3,(H,29,31).
What are the key properties of 1-[[3-(5-chloro-2-pyridinyl)phenyl]methyl]-1-propyl-3-[4-(trifluoromethoxy)phenyl]urea?
1-[[3-(5-chloro-2-pyridinyl)phenyl]methyl]-1-propyl-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 463.89 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(5-chloro-2-pyridinyl)phenyl]methyl]-1-propyl-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 90014431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).