1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-[(Z)-4,4,4-trifluorobut-2-enyl]phenyl]urea

C28H27F3N6O2 — CID 138805955

IUPAC1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-[(Z)-4,4,4-trifluorobut-2-enyl]phenyl]urea
SMILESCCCOc1c(C/C=C\C(F)(F)F)cc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C28H27F3N6O2/c1-3-15-39-25-19(7-6-14-28(29,30)31)16-20(22-8-4-5-9-23(22)26-34-36-37-35-26)17-24(25)33-27(38)32-21-12-10-18(2)11-13-21/h4-6,8-14,16-17H,3,7,15H2,1-2H3,(H2,32,33,38)(H,34,35,36,37)/b14-6-
InChIKeyVGNLKBNLCFWJDG-NSIKDUERSA-N
MW536.56 g/mol
LogP6.94
Rot. Bonds9

About 1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-[(Z)-4,4,4-trifluorobut-2-enyl]phenyl]urea

1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-[(Z)-4,4,4-trifluorobut-2-enyl]phenyl]urea (PubChem CID 138805955) has the molecular formula C28H27F3N6O2 and a molecular weight of 536.56 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-[(Z)-4,4,4-trifluorobut-2-enyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-[(Z)-4,4,4-trifluorobut-2-enyl]phenyl]urea
PubChem CID138805955
Molecular FormulaC28H27F3N6O2
Molecular Weight536.56 g/mol
Exact Mass536.21
IUPAC Name1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-[(Z)-4,4,4-trifluorobut-2-enyl]phenyl]urea
SMILESCCCOc1c(C/C=C\C(F)(F)F)cc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C28H27F3N6O2/c1-3-15-39-25-19(7-6-14-28(29,30)31)16-20(22-8-4-5-9-23(22)26-34-36-37-35-26)17-24(25)33-27(38)32-21-12-10-18(2)11-13-21/h4-6,8-14,16-17H,3,7,15H2,1-2H3,(H2,32,33,38)(H,34,35,36,37)/b14-6-
InChIKeyVGNLKBNLCFWJDG-NSIKDUERSA-N
XLogP6.94
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-[(Z)-4,4,4-trifluorobut-2-enyl]phenyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-[(Z)-4,4,4-trifluorobut-2-enyl]phenyl]urea (CID 138805955) is 1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-[(Z)-4,4,4-trifluorobut-2-enyl]phenyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-[(Z)-4,4,4-trifluorobut-2-enyl]phenyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-[(Z)-4,4,4-trifluorobut-2-enyl]phenyl]urea is CCCOc1c(C/C=C\C(F)(F)F)cc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-[(Z)-4,4,4-trifluorobut-2-enyl]phenyl]urea?
The InChIKey is VGNLKBNLCFWJDG-NSIKDUERSA-N. The full InChI is InChI=1S/C28H27F3N6O2/c1-3-15-39-25-19(7-6-14-28(29,30)31)16-20(22-8-4-5-9-23(22)26-34-36-37-35-26)17-24(25)33-27(38)32-21-12-10-18(2)11-13-21/h4-6,8-14,16-17H,3,7,15H2,1-2H3,(H2,32,33,38)(H,34,35,36,37)/b14-6-.
What are the key properties of 1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-[(Z)-4,4,4-trifluorobut-2-enyl]phenyl]urea?
1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-[(Z)-4,4,4-trifluorobut-2-enyl]phenyl]urea has a molecular weight of 536.56 g/mol, XLogP of 6.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-[(Z)-4,4,4-trifluorobut-2-enyl]phenyl]urea is sourced from PubChem (CID 138805955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).