1-(4-methylphenyl)-3-[3-(1-phenylprop-2-enyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]urea

C33H29F3N6O2 — CID 121339544

IUPAC1-(4-methylphenyl)-3-[3-(1-phenylprop-2-enyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]urea
SMILESC=CC(c1ccccc1)c1cc(-c2ccccc2-c2nn[nH]n2)cc(NC(=O)Nc2ccc(C)cc2)c1OCCC(F)(F)F
InChIInChI=1S/C33H29F3N6O2/c1-3-25(22-9-5-4-6-10-22)28-19-23(26-11-7-8-12-27(26)31-39-41-42-40-31)20-29(30(28)44-18-17-33(34,35)36)38-32(43)37-24-15-13-21(2)14-16-24/h3-16,19-20,25H,1,17-18H2,2H3,(H2,37,38,43)(H,39,40,41,42)
InChIKeyXTWADBXUBCCPJK-UHFFFAOYSA-N
MW598.63 g/mol
LogP8.14
Rot. Bonds10

About 1-(4-methylphenyl)-3-[3-(1-phenylprop-2-enyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]urea

1-(4-methylphenyl)-3-[3-(1-phenylprop-2-enyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]urea (PubChem CID 121339544) has the molecular formula C33H29F3N6O2 and a molecular weight of 598.63 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[3-(1-phenylprop-2-enyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[3-(1-phenylprop-2-enyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]urea
PubChem CID121339544
Molecular FormulaC33H29F3N6O2
Molecular Weight598.63 g/mol
Exact Mass598.23
IUPAC Name1-(4-methylphenyl)-3-[3-(1-phenylprop-2-enyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]urea
SMILESC=CC(c1ccccc1)c1cc(-c2ccccc2-c2nn[nH]n2)cc(NC(=O)Nc2ccc(C)cc2)c1OCCC(F)(F)F
InChIInChI=1S/C33H29F3N6O2/c1-3-25(22-9-5-4-6-10-22)28-19-23(26-11-7-8-12-27(26)31-39-41-42-40-31)20-29(30(28)44-18-17-33(34,35)36)38-32(43)37-24-15-13-21(2)14-16-24/h3-16,19-20,25H,1,17-18H2,2H3,(H2,37,38,43)(H,39,40,41,42)
InChIKeyXTWADBXUBCCPJK-UHFFFAOYSA-N
XLogP8.14
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.63
LogP ≤ 58.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121339559
1-(4-methylphenyl)-3-[2-phenylmethoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
CID 86764419
1-[(2S,3R)-2-ethenyl-3-phenyl-5-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methylphenyl)urea
CID 146309996
2-(4-methylphenyl)-N-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]acetamide
CID 152828008
1-[2-[1-(2-chlorophenyl)butoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121339560
1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121469244
1-[2-[ethyl(3,3,3-trifluoropropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-(4-methylphenyl)urea
CID 146320646
1-(4-chlorophenyl)-3-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
CID 121339573
1-(2-fluorophenyl)-3-[3-[(E)-3-phenylprop-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
CID 86764314
1-[2-[(4-fluorophenyl)methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 121469114
1-[2-[cyclopentyl(propyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121469018
1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(3-methylphenyl)urea
CID 130221778

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[3-(1-phenylprop-2-enyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[3-(1-phenylprop-2-enyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]urea (CID 121339544) is 1-(4-methylphenyl)-3-[3-(1-phenylprop-2-enyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[3-(1-phenylprop-2-enyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[3-(1-phenylprop-2-enyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]urea is C=CC(c1ccccc1)c1cc(-c2ccccc2-c2nn[nH]n2)cc(NC(=O)Nc2ccc(C)cc2)c1OCCC(F)(F)F.
What is the InChIKey of 1-(4-methylphenyl)-3-[3-(1-phenylprop-2-enyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]urea?
The InChIKey is XTWADBXUBCCPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N6O2/c1-3-25(22-9-5-4-6-10-22)28-19-23(26-11-7-8-12-27(26)31-39-41-42-40-31)20-29(30(28)44-18-17-33(34,35)36)38-32(43)37-24-15-13-21(2)14-16-24/h3-16,19-20,25H,1,17-18H2,2H3,(H2,37,38,43)(H,39,40,41,42).
What are the key properties of 1-(4-methylphenyl)-3-[3-(1-phenylprop-2-enyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]urea?
1-(4-methylphenyl)-3-[3-(1-phenylprop-2-enyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]urea has a molecular weight of 598.63 g/mol, XLogP of 8.14, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[3-(1-phenylprop-2-enyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]urea is sourced from PubChem (CID 121339544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).