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

C21H13ClF4N6O — CID 11386007

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(-c2ccc(F)cc2)cc1-c1nn[nH]n1
InChIInChI=1S/C21H13ClF4N6O/c22-17-7-6-14(10-16(17)21(24,25)26)27-20(33)28-18-8-3-12(11-1-4-13(23)5-2-11)9-15(18)19-29-31-32-30-19/h1-10H,(H2,27,28,33)(H,29,30,31,32)
InChIKeyAPRFKWLXMLMOKK-UHFFFAOYSA-N
MW476.82 g/mol
LogP5.99
Rot. Bonds4

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)phenyl]urea (PubChem CID 11386007) has the molecular formula C21H13ClF4N6O and a molecular weight of 476.82 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)phenyl]urea
PubChem CID11386007
Molecular FormulaC21H13ClF4N6O
Molecular Weight476.82 g/mol
Exact Mass476.08
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(-c2ccc(F)cc2)cc1-c1nn[nH]n1
InChIInChI=1S/C21H13ClF4N6O/c22-17-7-6-14(10-16(17)21(24,25)26)27-20(33)28-18-8-3-12(11-1-4-13(23)5-2-11)9-15(18)19-29-31-32-30-19/h1-10H,(H2,27,28,33)(H,29,30,31,32)
InChIKeyAPRFKWLXMLMOKK-UHFFFAOYSA-N
XLogP5.99
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.82
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)phenyl]urea (CID 11386007) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)phenyl]urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(-c2ccc(F)cc2)cc1-c1nn[nH]n1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)phenyl]urea?
The InChIKey is APRFKWLXMLMOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF4N6O/c22-17-7-6-14(10-16(17)21(24,25)26)27-20(33)28-18-8-3-12(11-1-4-13(23)5-2-11)9-15(18)19-29-31-32-30-19/h1-10H,(H2,27,28,33)(H,29,30,31,32).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)phenyl]urea has a molecular weight of 476.82 g/mol, XLogP of 5.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 11386007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).