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

C23H23F3N6O2 — CID 2742073

IUPAC1-(3-methoxyphenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea
SMILESCOc1cccc(NC(=O)Nc2ccc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2)c1
InChIInChI=1S/C23H23F3N6O2/c1-34-18-5-2-4-16(14-18)29-22(33)30-17-7-8-20(28-15-17)31-10-12-32(13-11-31)21-19(23(24,25)26)6-3-9-27-21/h2-9,14-15H,10-13H2,1H3,(H2,29,30,33)
InChIKeyUXPOKSWMSIUYEQ-UHFFFAOYSA-N
MW472.47 g/mol
LogP4.47
Rot. Bonds5

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

1-(3-methoxyphenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea (PubChem CID 2742073) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea
PubChem CID2742073
Molecular FormulaC23H23F3N6O2
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC Name1-(3-methoxyphenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea
SMILESCOc1cccc(NC(=O)Nc2ccc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2)c1
InChIInChI=1S/C23H23F3N6O2/c1-34-18-5-2-4-16(14-18)29-22(33)30-17-7-8-20(28-15-17)31-10-12-32(13-11-31)21-19(23(24,25)26)6-3-9-27-21/h2-9,14-15H,10-13H2,1H3,(H2,29,30,33)
InChIKeyUXPOKSWMSIUYEQ-UHFFFAOYSA-N
XLogP4.47
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea (CID 2742073) is 1-(3-methoxyphenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea is COc1cccc(NC(=O)Nc2ccc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea?
The InChIKey is UXPOKSWMSIUYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c1-34-18-5-2-4-16(14-18)29-22(33)30-17-7-8-20(28-15-17)31-10-12-32(13-11-31)21-19(23(24,25)26)6-3-9-27-21/h2-9,14-15H,10-13H2,1H3,(H2,29,30,33).
What are the key properties of 1-(3-methoxyphenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea?
1-(3-methoxyphenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea has a molecular weight of 472.47 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]urea is sourced from PubChem (CID 2742073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).