3-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C33H29F3N6O4 — CID 139936894

IUPAC3-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(Oc1ccc(OC(F)(F)F)cc1)C(=O)N(Cc1cccc(C(=O)Nc2nn[nH]n2)c1)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H29F3N6O4/c1-22(45-27-15-17-28(18-16-27)46-33(34,35)36)31(44)42(21-29(24-10-4-2-5-11-24)25-12-6-3-7-13-25)20-23-9-8-14-26(19-23)30(43)37-32-38-40-41-39-32/h2-19,22,29H,20-21H2,1H3,(H2,37,38,39,40,41,43)
InChIKeyYSTZEMCOKWFAHQ-UHFFFAOYSA-N
MW630.63 g/mol
LogP5.98
Rot. Bonds12

About 3-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

3-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 139936894) has the molecular formula C33H29F3N6O4 and a molecular weight of 630.63 g/mol. Its IUPAC name is 3-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name3-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID139936894
Molecular FormulaC33H29F3N6O4
Molecular Weight630.63 g/mol
Exact Mass630.22
IUPAC Name3-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(Oc1ccc(OC(F)(F)F)cc1)C(=O)N(Cc1cccc(C(=O)Nc2nn[nH]n2)c1)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H29F3N6O4/c1-22(45-27-15-17-28(18-16-27)46-33(34,35)36)31(44)42(21-29(24-10-4-2-5-11-24)25-12-6-3-7-13-25)20-23-9-8-14-26(19-23)30(43)37-32-38-40-41-39-32/h2-19,22,29H,20-21H2,1H3,(H2,37,38,39,40,41,43)
InChIKeyYSTZEMCOKWFAHQ-UHFFFAOYSA-N
XLogP5.98
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.63
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-formazan-3-ylbenzamide
CID 171930776
4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide
CID 10077369
4-[[(4-tert-butylcyclohexyl)-[4-(trifluoromethoxy)benzoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22502204
4-[[4-(cyclohexen-1-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549835
1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 162468420
3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N-methylbenzamide
CID 111817604
4-propan-2-yl-N-(2H-tetrazol-5-yl)benzamide
CID 5192520
2-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]propanoic acid
CID 142113374
(2S)-2-phenoxy-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 934380
4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 11757679
2-acetamido-2-phenyl-N-(2H-tetrazol-5-yl)acetamide
CID 154945979
3-[[[(2S)-2-phenoxypropanoyl]amino]methyl]-N-phenylbenzamide
CID 51947210

Frequently Asked Questions

What is the IUPAC name of 3-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 3-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 139936894) is 3-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 3-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 3-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(Oc1ccc(OC(F)(F)F)cc1)C(=O)N(Cc1cccc(C(=O)Nc2nn[nH]n2)c1)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is YSTZEMCOKWFAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N6O4/c1-22(45-27-15-17-28(18-16-27)46-33(34,35)36)31(44)42(21-29(24-10-4-2-5-11-24)25-12-6-3-7-13-25)20-23-9-8-14-26(19-23)30(43)37-32-38-40-41-39-32/h2-19,22,29H,20-21H2,1H3,(H2,37,38,39,40,41,43).
What are the key properties of 3-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
3-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 630.63 g/mol, XLogP of 5.98, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 139936894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).