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

C23H20F6N6O — CID 2741897

IUPAC1-[4-(trifluoromethyl)phenyl]-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1
InChIInChI=1S/C23H20F6N6O/c24-22(25,26)15-3-5-16(6-4-15)32-21(36)33-17-7-8-19(31-14-17)34-10-12-35(13-11-34)20-18(23(27,28)29)2-1-9-30-20/h1-9,14H,10-13H2,(H2,32,33,36)
InChIKeyFNTHLOIFIBSTLL-UHFFFAOYSA-N
MW510.44 g/mol
LogP5.48
Rot. Bonds4

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

1-[4-(trifluoromethyl)phenyl]-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea (PubChem CID 2741897) has the molecular formula C23H20F6N6O and a molecular weight of 510.44 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea
PubChem CID2741897
Molecular FormulaC23H20F6N6O
Molecular Weight510.44 g/mol
Exact Mass510.16
IUPAC Name1-[4-(trifluoromethyl)phenyl]-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1
InChIInChI=1S/C23H20F6N6O/c24-22(25,26)15-3-5-16(6-4-15)32-21(36)33-17-7-8-19(31-14-17)34-10-12-35(13-11-34)20-18(23(27,28)29)2-1-9-30-20/h1-9,14H,10-13H2,(H2,32,33,36)
InChIKeyFNTHLOIFIBSTLL-UHFFFAOYSA-N
XLogP5.48
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.44
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea (CID 2741897) is 1-[4-(trifluoromethyl)phenyl]-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea?
The InChIKey is FNTHLOIFIBSTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N6O/c24-22(25,26)15-3-5-16(6-4-15)32-21(36)33-17-7-8-19(31-14-17)34-10-12-35(13-11-34)20-18(23(27,28)29)2-1-9-30-20/h1-9,14H,10-13H2,(H2,32,33,36).
What are the key properties of 1-[4-(trifluoromethyl)phenyl]-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea?
1-[4-(trifluoromethyl)phenyl]-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea has a molecular weight of 510.44 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea is sourced from PubChem (CID 2741897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).