1-[4-pyridin-3-yl-2-(5H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C20H14F3N7O — CID 10180738

IUPAC1-[4-pyridin-3-yl-2-(5H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(-c2cccnc2)cc1C1N=NN=N1
InChIInChI=1S/C20H14F3N7O/c21-20(22,23)14-4-1-5-15(10-14)25-19(31)26-17-7-6-12(13-3-2-8-24-11-13)9-16(17)18-27-29-30-28-18/h1-11,18H,(H2,25,26,31)
InChIKeyWERXRLLNBXGMFY-UHFFFAOYSA-N
MW425.37 g/mol
LogP6.24
Rot. Bonds4

About 1-[4-pyridin-3-yl-2-(5H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-pyridin-3-yl-2-(5H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 10180738) has the molecular formula C20H14F3N7O and a molecular weight of 425.37 g/mol. Its IUPAC name is 1-[4-pyridin-3-yl-2-(5H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-pyridin-3-yl-2-(5H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID10180738
Molecular FormulaC20H14F3N7O
Molecular Weight425.37 g/mol
Exact Mass425.12
IUPAC Name1-[4-pyridin-3-yl-2-(5H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(-c2cccnc2)cc1C1N=NN=N1
InChIInChI=1S/C20H14F3N7O/c21-20(22,23)14-4-1-5-15(10-14)25-19(31)26-17-7-6-12(13-3-2-8-24-11-13)9-16(17)18-27-29-30-28-18/h1-11,18H,(H2,25,26,31)
InChIKeyWERXRLLNBXGMFY-UHFFFAOYSA-N
XLogP6.24
TPSA103.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.37
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-amino-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 63063127
1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
CID 2305670
1-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 130386733
1-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylurea
CID 108865005
1-(2-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2421688
3-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-4-carboxamide
CID 121264530
1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 146642431
1-[4-(pyridin-4-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10248635
2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 10268726
4-hydrazinyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 81240010
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
CID 72725029
1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 108886280

Frequently Asked Questions

What is the IUPAC name of 1-[4-pyridin-3-yl-2-(5H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-pyridin-3-yl-2-(5H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 10180738) is 1-[4-pyridin-3-yl-2-(5H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-pyridin-3-yl-2-(5H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-pyridin-3-yl-2-(5H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(-c2cccnc2)cc1C1N=NN=N1.
What is the InChIKey of 1-[4-pyridin-3-yl-2-(5H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is WERXRLLNBXGMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N7O/c21-20(22,23)14-4-1-5-15(10-14)25-19(31)26-17-7-6-12(13-3-2-8-24-11-13)9-16(17)18-27-29-30-28-18/h1-11,18H,(H2,25,26,31).
What are the key properties of 1-[4-pyridin-3-yl-2-(5H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-pyridin-3-yl-2-(5H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 425.37 g/mol, XLogP of 6.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-pyridin-3-yl-2-(5H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 10180738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).