2-(4-methylphenyl)-N-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]acetamide

C29H30F3N5O2 — CID 152828008

IUPAC2-(4-methylphenyl)-N-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]acetamide
SMILESCCCOc1c(CCCC(F)(F)F)cc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)Cc1ccc(C)cc1
InChIInChI=1S/C29H30F3N5O2/c1-3-15-39-27-21(7-6-14-29(30,31)32)17-22(23-8-4-5-9-24(23)28-34-36-37-35-28)18-25(27)33-26(38)16-20-12-10-19(2)11-13-20/h4-5,8-13,17-18H,3,6-7,14-16H2,1-2H3,(H,33,38)(H,34,35,36,37)
InChIKeySVLWUSMGOSLYNX-UHFFFAOYSA-N
MW537.59 g/mol
LogP6.70
Rot. Bonds11

About 2-(4-methylphenyl)-N-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]acetamide

2-(4-methylphenyl)-N-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]acetamide (PubChem CID 152828008) has the molecular formula C29H30F3N5O2 and a molecular weight of 537.59 g/mol. Its IUPAC name is 2-(4-methylphenyl)-N-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-methylphenyl)-N-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]acetamide
PubChem CID152828008
Molecular FormulaC29H30F3N5O2
Molecular Weight537.59 g/mol
Exact Mass537.24
IUPAC Name2-(4-methylphenyl)-N-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]acetamide
SMILESCCCOc1c(CCCC(F)(F)F)cc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)Cc1ccc(C)cc1
InChIInChI=1S/C29H30F3N5O2/c1-3-15-39-27-21(7-6-14-29(30,31)32)17-22(23-8-4-5-9-24(23)28-34-36-37-35-28)18-25(27)33-26(38)16-20-12-10-19(2)11-13-20/h4-5,8-13,17-18H,3,6-7,14-16H2,1-2H3,(H,33,38)(H,34,35,36,37)
InChIKeySVLWUSMGOSLYNX-UHFFFAOYSA-N
XLogP6.70
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-fluorophenyl)-3-[3-[(E)-3-phenylprop-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
CID 86764314
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
ethene;2-(4-methylphenyl)-N-[3-phenyl-5-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]acetamide
CID 153397397
N-[2-[cyclopentyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-(4-methylphenyl)acetamide
CID 158702308
4-(pentanoylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]benzoic acid
CID 18929695
N-[3-[(E)-but-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1,3-benzoxazol-2-amine
CID 126722185
1-[2-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121339559
2-(4-methylphenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]acetamide
CID 110720232
2-(4-ethylphenyl)-N-[5-propyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]acetamide
CID 163824881
N'-[N-butyl-C-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbonimidoyl]-2,2-difluoropentanimidamide
CID 162576269
1-(4-methylphenyl)-3-[2-phenylmethoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
CID 86764419
2-(4-chloro-2-fluorophenyl)-N-[2-(2,6-dimethylheptan-4-yl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]acetamide
CID 149058155

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-N-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]acetamide?
The IUPAC name of 2-(4-methylphenyl)-N-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]acetamide (CID 152828008) is 2-(4-methylphenyl)-N-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-methylphenyl)-N-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]acetamide?
The canonical SMILES for 2-(4-methylphenyl)-N-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]acetamide is CCCOc1c(CCCC(F)(F)F)cc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)Cc1ccc(C)cc1.
What is the InChIKey of 2-(4-methylphenyl)-N-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]acetamide?
The InChIKey is SVLWUSMGOSLYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O2/c1-3-15-39-27-21(7-6-14-29(30,31)32)17-22(23-8-4-5-9-24(23)28-34-36-37-35-28)18-25(27)33-26(38)16-20-12-10-19(2)11-13-20/h4-5,8-13,17-18H,3,6-7,14-16H2,1-2H3,(H,33,38)(H,34,35,36,37).
What are the key properties of 2-(4-methylphenyl)-N-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]acetamide?
2-(4-methylphenyl)-N-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]acetamide has a molecular weight of 537.59 g/mol, XLogP of 6.70, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-N-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]acetamide is sourced from PubChem (CID 152828008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).