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

C23H13F9N6O2 — CID 11284589

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1-c1nn[nH]n1
InChIInChI=1S/C23H13F9N6O2/c24-21(25,26)13-8-14(22(27,28)29)10-15(9-13)33-20(39)34-18-6-3-12(7-17(18)19-35-37-38-36-19)11-1-4-16(5-2-11)40-23(30,31)32/h1-10H,(H2,33,34,39)(H,35,36,37,38)
InChIKeyRIJIISJZARYXLB-UHFFFAOYSA-N
MW576.38 g/mol
LogP7.11
Rot. Bonds5

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea (PubChem CID 11284589) has the molecular formula C23H13F9N6O2 and a molecular weight of 576.38 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea
PubChem CID11284589
Molecular FormulaC23H13F9N6O2
Molecular Weight576.38 g/mol
Exact Mass576.10
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1-c1nn[nH]n1
InChIInChI=1S/C23H13F9N6O2/c24-21(25,26)13-8-14(22(27,28)29)10-15(9-13)33-20(39)34-18-6-3-12(7-17(18)19-35-37-38-36-19)11-1-4-16(5-2-11)40-23(30,31)32/h1-10H,(H2,33,34,39)(H,35,36,37,38)
InChIKeyRIJIISJZARYXLB-UHFFFAOYSA-N
XLogP7.11
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.38
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea (CID 11284589) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1-c1nn[nH]n1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea?
The InChIKey is RIJIISJZARYXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F9N6O2/c24-21(25,26)13-8-14(22(27,28)29)10-15(9-13)33-20(39)34-18-6-3-12(7-17(18)19-35-37-38-36-19)11-1-4-16(5-2-11)40-23(30,31)32/h1-10H,(H2,33,34,39)(H,35,36,37,38).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea has a molecular weight of 576.38 g/mol, XLogP of 7.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea is sourced from PubChem (CID 11284589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).