1-(2,4-difluorophenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea

C22H19F5N6O — CID 2741896

IUPAC1-(2,4-difluorophenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea
SMILESO=C(Nc1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1)Nc1ccc(F)cc1F
InChIInChI=1S/C22H19F5N6O/c23-14-3-5-18(17(24)12-14)31-21(34)30-15-4-6-19(29-13-15)32-8-10-33(11-9-32)20-16(22(25,26)27)2-1-7-28-20/h1-7,12-13H,8-11H2,(H2,30,31,34)
InChIKeyUGHXYQKVBXCNSW-UHFFFAOYSA-N
MW478.43 g/mol
LogP4.74
Rot. Bonds4

About 1-(2,4-difluorophenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea

1-(2,4-difluorophenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea (PubChem CID 2741896) has the molecular formula C22H19F5N6O and a molecular weight of 478.43 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea
PubChem CID2741896
Molecular FormulaC22H19F5N6O
Molecular Weight478.43 g/mol
Exact Mass478.15
IUPAC Name1-(2,4-difluorophenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea
SMILESO=C(Nc1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1)Nc1ccc(F)cc1F
InChIInChI=1S/C22H19F5N6O/c23-14-3-5-18(17(24)12-14)31-21(34)30-15-4-6-19(29-13-15)32-8-10-33(11-9-32)20-16(22(25,26)27)2-1-7-28-20/h1-7,12-13H,8-11H2,(H2,30,31,34)
InChIKeyUGHXYQKVBXCNSW-UHFFFAOYSA-N
XLogP4.74
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea (CID 2741896) is 1-(2,4-difluorophenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea is O=C(Nc1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea?
The InChIKey is UGHXYQKVBXCNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N6O/c23-14-3-5-18(17(24)12-14)31-21(34)30-15-4-6-19(29-13-15)32-8-10-33(11-9-32)20-16(22(25,26)27)2-1-7-28-20/h1-7,12-13H,8-11H2,(H2,30,31,34).
What are the key properties of 1-(2,4-difluorophenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea?
1-(2,4-difluorophenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea has a molecular weight of 478.43 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea is sourced from PubChem (CID 2741896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).