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

C21H13Cl2F3N6O — CID 11156132

IUPAC1-[4-(4-chlorophenyl)-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(-c2ccc(Cl)cc2)cc1-c1nn[nH]n1
InChIInChI=1S/C21H13Cl2F3N6O/c22-13-4-1-11(2-5-13)12-3-8-18(15(9-12)19-29-31-32-30-19)28-20(33)27-14-6-7-17(23)16(10-14)21(24,25)26/h1-10H,(H2,27,28,33)(H,29,30,31,32)
InChIKeyHBKNWZPDQPKWAJ-UHFFFAOYSA-N
MW493.28 g/mol
LogP6.50
Rot. Bonds4

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

1-[4-(4-chlorophenyl)-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 11156132) has the molecular formula C21H13Cl2F3N6O and a molecular weight of 493.28 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID11156132
Molecular FormulaC21H13Cl2F3N6O
Molecular Weight493.28 g/mol
Exact Mass492.05
IUPAC Name1-[4-(4-chlorophenyl)-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(-c2ccc(Cl)cc2)cc1-c1nn[nH]n1
InChIInChI=1S/C21H13Cl2F3N6O/c22-13-4-1-11(2-5-13)12-3-8-18(15(9-12)19-29-31-32-30-19)28-20(33)27-14-6-7-17(23)16(10-14)21(24,25)26/h1-10H,(H2,27,28,33)(H,29,30,31,32)
InChIKeyHBKNWZPDQPKWAJ-UHFFFAOYSA-N
XLogP6.50
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.28
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-chlorophenyl)-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 11156132) is 1-[4-(4-chlorophenyl)-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-chlorophenyl)-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(-c2ccc(Cl)cc2)cc1-c1nn[nH]n1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is HBKNWZPDQPKWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3N6O/c22-13-4-1-11(2-5-13)12-3-8-18(15(9-12)19-29-31-32-30-19)28-20(33)27-14-6-7-17(23)16(10-14)21(24,25)26/h1-10H,(H2,27,28,33)(H,29,30,31,32).
What are the key properties of 1-[4-(4-chlorophenyl)-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[4-(4-chlorophenyl)-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 493.28 g/mol, XLogP of 6.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11156132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).