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

C21H13F5N6O2 — CID 11260070

IUPAC1-(3,5-difluorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea
SMILESO=C(Nc1cc(F)cc(F)c1)Nc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1-c1nn[nH]n1
InChIInChI=1S/C21H13F5N6O2/c22-13-8-14(23)10-15(9-13)27-20(33)28-18-6-3-12(7-17(18)19-29-31-32-30-19)11-1-4-16(5-2-11)34-21(24,25)26/h1-10H,(H2,27,28,33)(H,29,30,31,32)
InChIKeyFLFHILFHBGLMAY-UHFFFAOYSA-N
MW476.37 g/mol
LogP5.35
Rot. Bonds5

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

1-(3,5-difluorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea (PubChem CID 11260070) has the molecular formula C21H13F5N6O2 and a molecular weight of 476.37 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea
PubChem CID11260070
Molecular FormulaC21H13F5N6O2
Molecular Weight476.37 g/mol
Exact Mass476.10
IUPAC Name1-(3,5-difluorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea
SMILESO=C(Nc1cc(F)cc(F)c1)Nc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1-c1nn[nH]n1
InChIInChI=1S/C21H13F5N6O2/c22-13-8-14(23)10-15(9-13)27-20(33)28-18-6-3-12(7-17(18)19-29-31-32-30-19)11-1-4-16(5-2-11)34-21(24,25)26/h1-10H,(H2,27,28,33)(H,29,30,31,32)
InChIKeyFLFHILFHBGLMAY-UHFFFAOYSA-N
XLogP5.35
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.37
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea?
The IUPAC name of 1-(3,5-difluorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea (CID 11260070) is 1-(3,5-difluorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea is O=C(Nc1cc(F)cc(F)c1)Nc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1-c1nn[nH]n1.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea?
The InChIKey is FLFHILFHBGLMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5N6O2/c22-13-8-14(23)10-15(9-13)27-20(33)28-18-6-3-12(7-17(18)19-29-31-32-30-19)11-1-4-16(5-2-11)34-21(24,25)26/h1-10H,(H2,27,28,33)(H,29,30,31,32).
What are the key properties of 1-(3,5-difluorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea?
1-(3,5-difluorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea has a molecular weight of 476.37 g/mol, XLogP of 5.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea is sourced from PubChem (CID 11260070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).