3-bromo-N-dodecyl-4-[2-(triazol-2-yl)ethoxy]-5-[3-(trifluoromethyl)phenyl]benzamide

C30H38BrF3N4O2 — CID 54522141

IUPAC3-bromo-N-dodecyl-4-[2-(triazol-2-yl)ethoxy]-5-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCCCCCCCCCCCNC(=O)c1cc(Br)c(OCCn2nccn2)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C30H38BrF3N4O2/c1-2-3-4-5-6-7-8-9-10-11-15-35-29(39)24-21-26(23-13-12-14-25(20-23)30(32,33)34)28(27(31)22-24)40-19-18-38-36-16-17-37-38/h12-14,16-17,20-22H,2-11,15,18-19H2,1H3,(H,35,39)
InChIKeyYQOCMRZHKKHZNM-UHFFFAOYSA-N
MW623.56 g/mol
LogP8.46
Rot. Bonds17

About 3-bromo-N-dodecyl-4-[2-(triazol-2-yl)ethoxy]-5-[3-(trifluoromethyl)phenyl]benzamide

3-bromo-N-dodecyl-4-[2-(triazol-2-yl)ethoxy]-5-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 54522141) has the molecular formula C30H38BrF3N4O2 and a molecular weight of 623.56 g/mol. Its IUPAC name is 3-bromo-N-dodecyl-4-[2-(triazol-2-yl)ethoxy]-5-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-dodecyl-4-[2-(triazol-2-yl)ethoxy]-5-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID54522141
Molecular FormulaC30H38BrF3N4O2
Molecular Weight623.56 g/mol
Exact Mass622.21
IUPAC Name3-bromo-N-dodecyl-4-[2-(triazol-2-yl)ethoxy]-5-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCCCCCCCCCCCNC(=O)c1cc(Br)c(OCCn2nccn2)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C30H38BrF3N4O2/c1-2-3-4-5-6-7-8-9-10-11-15-35-29(39)24-21-26(23-13-12-14-25(20-23)30(32,33)34)28(27(31)22-24)40-19-18-38-36-16-17-37-38/h12-14,16-17,20-22H,2-11,15,18-19H2,1H3,(H,35,39)
InChIKeyYQOCMRZHKKHZNM-UHFFFAOYSA-N
XLogP8.46
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.56
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(2-bromoethoxy)-N-dodecyl-5-[3-(trifluoromethyl)phenyl]benzamide
CID 22237584
3-bromo-N-dodecyl-5-(3-methoxyphenyl)-4-[2-(tetrazol-1-yl)ethoxy]benzamide
CID 54359123
2-[2-(3-chlorophenyl)-4-(dodecylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237599
2-[4-(dodecylcarbamoyl)-2-(2-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237414
2-[2-bromo-6-(3-chlorophenyl)-4-(dodecylcarbamoyl)phenoxy]acetic acid
CID 22237462
4-[2-[2-bromo-4-(8-phenyloctylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]ethoxy]-2-hydroxybenzoic acid
CID 22237641
4-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]-N-(8-phenyloctyl)-3,5-bis[3-(trifluoromethyl)phenyl]benzamide
CID 139915404
2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237486
2-N-pentyl-4-N-[3-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide
CID 109089898
2-hydroxy-4-[[4-(8-phenyloctylcarbamoyl)-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]methyl]benzoic acid
CID 22237420
3-fluoro-N-hexadecyl-5-(trifluoromethyl)benzamide
CID 91731345
N-butyl-6,7-dimethyl-3-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide
CID 71729449

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-dodecyl-4-[2-(triazol-2-yl)ethoxy]-5-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-bromo-N-dodecyl-4-[2-(triazol-2-yl)ethoxy]-5-[3-(trifluoromethyl)phenyl]benzamide (CID 54522141) is 3-bromo-N-dodecyl-4-[2-(triazol-2-yl)ethoxy]-5-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-dodecyl-4-[2-(triazol-2-yl)ethoxy]-5-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-bromo-N-dodecyl-4-[2-(triazol-2-yl)ethoxy]-5-[3-(trifluoromethyl)phenyl]benzamide is CCCCCCCCCCCCNC(=O)c1cc(Br)c(OCCn2nccn2)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-bromo-N-dodecyl-4-[2-(triazol-2-yl)ethoxy]-5-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is YQOCMRZHKKHZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38BrF3N4O2/c1-2-3-4-5-6-7-8-9-10-11-15-35-29(39)24-21-26(23-13-12-14-25(20-23)30(32,33)34)28(27(31)22-24)40-19-18-38-36-16-17-37-38/h12-14,16-17,20-22H,2-11,15,18-19H2,1H3,(H,35,39).
What are the key properties of 3-bromo-N-dodecyl-4-[2-(triazol-2-yl)ethoxy]-5-[3-(trifluoromethyl)phenyl]benzamide?
3-bromo-N-dodecyl-4-[2-(triazol-2-yl)ethoxy]-5-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 623.56 g/mol, XLogP of 8.46, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-dodecyl-4-[2-(triazol-2-yl)ethoxy]-5-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 54522141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).