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

C20H18F6N6O — CID 169426098

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C20H18F6N6O/c1-18(2,3)10-4-5-15(14(9-10)16-29-31-32-30-16)28-17(33)27-13-7-11(19(21,22)23)6-12(8-13)20(24,25)26/h4-9H,1-3H3,(H2,27,28,33)(H,29,30,31,32)
InChIKeyVQNZKRXFINHKQM-UHFFFAOYSA-N
MW472.39 g/mol
LogP5.85
Rot. Bonds3

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]urea (PubChem CID 169426098) has the molecular formula C20H18F6N6O and a molecular weight of 472.39 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]urea
PubChem CID169426098
Molecular FormulaC20H18F6N6O
Molecular Weight472.39 g/mol
Exact Mass472.14
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C20H18F6N6O/c1-18(2,3)10-4-5-15(14(9-10)16-29-31-32-30-16)28-17(33)27-13-7-11(19(21,22)23)6-12(8-13)20(24,25)26/h4-9H,1-3H3,(H2,27,28,33)(H,29,30,31,32)
InChIKeyVQNZKRXFINHKQM-UHFFFAOYSA-N
XLogP5.85
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.39
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-[3,5-bis(trifluoromethyl)phenyl]-3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]urea (CID 169426098) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]urea is CC(C)(C)c1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2nn[nH]n2)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]urea?
The InChIKey is VQNZKRXFINHKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N6O/c1-18(2,3)10-4-5-15(14(9-10)16-29-31-32-30-16)28-17(33)27-13-7-11(19(21,22)23)6-12(8-13)20(24,25)26/h4-9H,1-3H3,(H2,27,28,33)(H,29,30,31,32).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]urea has a molecular weight of 472.39 g/mol, XLogP of 5.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 169426098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).