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

C21H14ClF3N6O — CID 11155369

IUPAC1-(4-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1-c1nn[nH]n1
InChIInChI=1S/C21H14ClF3N6O/c22-15-6-8-16(9-7-15)26-20(32)27-18-10-3-13(11-17(18)19-28-30-31-29-19)12-1-4-14(5-2-12)21(23,24)25/h1-11H,(H2,26,27,32)(H,28,29,30,31)
InChIKeyFVGDMALKDGCQCU-UHFFFAOYSA-N
MW458.83 g/mol
LogP5.85
Rot. Bonds4

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

1-(4-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea (PubChem CID 11155369) has the molecular formula C21H14ClF3N6O and a molecular weight of 458.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea
PubChem CID11155369
Molecular FormulaC21H14ClF3N6O
Molecular Weight458.83 g/mol
Exact Mass458.09
IUPAC Name1-(4-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1-c1nn[nH]n1
InChIInChI=1S/C21H14ClF3N6O/c22-15-6-8-16(9-7-15)26-20(32)27-18-10-3-13(11-17(18)19-28-30-31-29-19)12-1-4-14(5-2-12)21(23,24)25/h1-11H,(H2,26,27,32)(H,28,29,30,31)
InChIKeyFVGDMALKDGCQCU-UHFFFAOYSA-N
XLogP5.85
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.83
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea (CID 11155369) is 1-(4-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea is O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1-c1nn[nH]n1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea?
The InChIKey is FVGDMALKDGCQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N6O/c22-15-6-8-16(9-7-15)26-20(32)27-18-10-3-13(11-17(18)19-28-30-31-29-19)12-1-4-14(5-2-12)21(23,24)25/h1-11H,(H2,26,27,32)(H,28,29,30,31).
What are the key properties of 1-(4-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea?
1-(4-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea has a molecular weight of 458.83 g/mol, XLogP of 5.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea is sourced from PubChem (CID 11155369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).