N-benzyl-2-(4-hydroxyphenyl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide

C29H23F3N6O3S — CID 3190200

IUPACN-benzyl-2-(4-hydroxyphenyl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide
SMILESO=C(NCc1ccccc1)C(c1ccc(O)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccccc1C(F)(F)F
InChIInChI=1S/C29H23F3N6O3S/c30-29(31,32)22-9-4-5-10-23(22)38(25(40)18-37-35-27(34-36-37)24-11-6-16-42-24)26(20-12-14-21(39)15-13-20)28(41)33-17-19-7-2-1-3-8-19/h1-16,26,39H,17-18H2,(H,33,41)
InChIKeyNXELJNURTCABSP-UHFFFAOYSA-N
MW592.60 g/mol
LogP5.22
Rot. Bonds9

About N-benzyl-2-(4-hydroxyphenyl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide

N-benzyl-2-(4-hydroxyphenyl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide (PubChem CID 3190200) has the molecular formula C29H23F3N6O3S and a molecular weight of 592.60 g/mol. Its IUPAC name is N-benzyl-2-(4-hydroxyphenyl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-benzyl-2-(4-hydroxyphenyl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide
PubChem CID3190200
Molecular FormulaC29H23F3N6O3S
Molecular Weight592.60 g/mol
Exact Mass592.15
IUPAC NameN-benzyl-2-(4-hydroxyphenyl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide
SMILESO=C(NCc1ccccc1)C(c1ccc(O)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccccc1C(F)(F)F
InChIInChI=1S/C29H23F3N6O3S/c30-29(31,32)22-9-4-5-10-23(22)38(25(40)18-37-35-27(34-36-37)24-11-6-16-42-24)26(20-12-14-21(39)15-13-20)28(41)33-17-19-7-2-1-3-8-19/h1-16,26,39H,17-18H2,(H,33,41)
InChIKeyNXELJNURTCABSP-UHFFFAOYSA-N
XLogP5.22
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.60
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxyphenyl)-2-(2-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide
CID 1144152
2-[1,3-benzodioxol-5-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-hydroxyphenyl)acetamide
CID 3232562
(2S)-N-benzyl-2-(4-chlorophenyl)-2-[cyclopentyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide
CID 1143740
(2S)-N-benzyl-2-(2-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide
CID 1143718
N-cyclopentyl-2-(furan-2-yl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide
CID 3190133
2-(4-chloro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-pyridin-4-ylacetamide
CID 23913642
(2R)-N-benzyl-2-(4-chloro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide
CID 1143716
(2R)-N-tert-butyl-2-[cyclopentyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetamide
CID 25306317
N-benzyl-2-[cyclohexyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanamide
CID 3190185
N-[2-(tert-butylamino)-2-oxoethyl]-2-(5-thiophen-2-yltetrazol-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3190059
N-cyclohexyl-2-(2,4-dimethyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-(4-hydroxyphenyl)acetamide
CID 3190167
(2R)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-3-(trifluoromethyl)anilino]pentanamide
CID 98097239

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-hydroxyphenyl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-benzyl-2-(4-hydroxyphenyl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide (CID 3190200) is N-benzyl-2-(4-hydroxyphenyl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-benzyl-2-(4-hydroxyphenyl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-benzyl-2-(4-hydroxyphenyl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide is O=C(NCc1ccccc1)C(c1ccc(O)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-benzyl-2-(4-hydroxyphenyl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide?
The InChIKey is NXELJNURTCABSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O3S/c30-29(31,32)22-9-4-5-10-23(22)38(25(40)18-37-35-27(34-36-37)24-11-6-16-42-24)26(20-12-14-21(39)15-13-20)28(41)33-17-19-7-2-1-3-8-19/h1-16,26,39H,17-18H2,(H,33,41).
What are the key properties of N-benzyl-2-(4-hydroxyphenyl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide?
N-benzyl-2-(4-hydroxyphenyl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide has a molecular weight of 592.60 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-hydroxyphenyl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 3190200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).