N-(2,5-dihydro-1H-tetrazol-5-yl)-4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4-dimethylpentyl]benzamide

C30H34F3N5O2 — CID 25015572

IUPACN-(2,5-dihydro-1H-tetrazol-5-yl)-4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4-dimethylpentyl]benzamide
SMILESCc1cc(OC(CCC(C)(C)C)c2ccc(C(=O)NC3N=NNN3)cc2)cc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H34F3N5O2/c1-18-16-24(17-19(2)26(18)21-10-12-23(13-11-21)30(31,32)33)40-25(14-15-29(3,4)5)20-6-8-22(9-7-20)27(39)34-28-35-37-38-36-28/h6-13,16-17,25,28H,14-15H2,1-5H3,(H,34,39)(H,35,38)(H,36,37)
InChIKeyVTGJPYRIUXUNTJ-UHFFFAOYSA-N
MW553.63 g/mol
LogP7.42
Rot. Bonds8

About N-(2,5-dihydro-1H-tetrazol-5-yl)-4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4-dimethylpentyl]benzamide

N-(2,5-dihydro-1H-tetrazol-5-yl)-4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4-dimethylpentyl]benzamide (PubChem CID 25015572) has the molecular formula C30H34F3N5O2 and a molecular weight of 553.63 g/mol. Its IUPAC name is N-(2,5-dihydro-1H-tetrazol-5-yl)-4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4-dimethylpentyl]benzamide.

Molecular Properties

Compound NameN-(2,5-dihydro-1H-tetrazol-5-yl)-4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4-dimethylpentyl]benzamide
PubChem CID25015572
Molecular FormulaC30H34F3N5O2
Molecular Weight553.63 g/mol
Exact Mass553.27
IUPAC NameN-(2,5-dihydro-1H-tetrazol-5-yl)-4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4-dimethylpentyl]benzamide
SMILESCc1cc(OC(CCC(C)(C)C)c2ccc(C(=O)NC3N=NNN3)cc2)cc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H34F3N5O2/c1-18-16-24(17-19(2)26(18)21-10-12-23(13-11-21)30(31,32)33)40-25(14-15-29(3,4)5)20-6-8-22(9-7-20)27(39)34-28-35-37-38-36-28/h6-13,16-17,25,28H,14-15H2,1-5H3,(H,34,39)(H,35,38)(H,36,37)
InChIKeyVTGJPYRIUXUNTJ-UHFFFAOYSA-N
XLogP7.42
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 91933867
3-[[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
CID 11548398
4-[4,4-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzamide
CID 141128357
2-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]ethanesulfonic acid
CID 134265393
5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid
CID 58279712
(2S)-3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3-dimethylbutyl]benzoyl]amino]-2-hydroxypropanoic acid;molecular hydrogen
CID 159210257
N-[2-(aminodiazenyl)-2-iminoethyl]-4-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzamide
CID 67490375
methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-4,4-dimethylpentyl]benzoate
CID 67485268
3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid
CID 59729406
3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 59355922
5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylic acid
CID 68597435
3-[[4-[3,3-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid
CID 59518152

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dihydro-1H-tetrazol-5-yl)-4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4-dimethylpentyl]benzamide?
The IUPAC name of N-(2,5-dihydro-1H-tetrazol-5-yl)-4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4-dimethylpentyl]benzamide (CID 25015572) is N-(2,5-dihydro-1H-tetrazol-5-yl)-4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4-dimethylpentyl]benzamide.
What is the SMILES notation for N-(2,5-dihydro-1H-tetrazol-5-yl)-4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4-dimethylpentyl]benzamide?
The canonical SMILES for N-(2,5-dihydro-1H-tetrazol-5-yl)-4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4-dimethylpentyl]benzamide is Cc1cc(OC(CCC(C)(C)C)c2ccc(C(=O)NC3N=NNN3)cc2)cc(C)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(2,5-dihydro-1H-tetrazol-5-yl)-4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4-dimethylpentyl]benzamide?
The InChIKey is VTGJPYRIUXUNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N5O2/c1-18-16-24(17-19(2)26(18)21-10-12-23(13-11-21)30(31,32)33)40-25(14-15-29(3,4)5)20-6-8-22(9-7-20)27(39)34-28-35-37-38-36-28/h6-13,16-17,25,28H,14-15H2,1-5H3,(H,34,39)(H,35,38)(H,36,37).
What are the key properties of N-(2,5-dihydro-1H-tetrazol-5-yl)-4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4-dimethylpentyl]benzamide?
N-(2,5-dihydro-1H-tetrazol-5-yl)-4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4-dimethylpentyl]benzamide has a molecular weight of 553.63 g/mol, XLogP of 7.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dihydro-1H-tetrazol-5-yl)-4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4-dimethylpentyl]benzamide is sourced from PubChem (CID 25015572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).