3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide

C28H34F3N5O5 — CID 167532423

IUPAC3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide
SMILESCOCCC(=O)NCCOCCOCCCC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(-c2nnn(C)n2)c1
InChIInChI=1S/C28H34F3N5O5/c1-36-34-27(33-35-36)24-19-22(8-7-21(24)18-20-5-9-23(10-6-20)28(29,30)31)25(37)4-3-13-40-16-17-41-15-12-32-26(38)11-14-39-2/h5-10,19H,3-4,11-18H2,1-2H3,(H,32,38)
InChIKeyFQVZDBZICOTEEL-UHFFFAOYSA-N
MW577.60 g/mol
LogP3.64
Rot. Bonds17

About 3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide

3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide (PubChem CID 167532423) has the molecular formula C28H34F3N5O5 and a molecular weight of 577.60 g/mol. Its IUPAC name is 3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide.

Molecular Properties

Compound Name3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide
PubChem CID167532423
Molecular FormulaC28H34F3N5O5
Molecular Weight577.60 g/mol
Exact Mass577.25
IUPAC Name3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide
SMILESCOCCC(=O)NCCOCCOCCCC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(-c2nnn(C)n2)c1
InChIInChI=1S/C28H34F3N5O5/c1-36-34-27(33-35-36)24-19-22(8-7-21(24)18-20-5-9-23(10-6-20)28(29,30)31)25(37)4-3-13-40-16-17-41-15-12-32-26(38)11-14-39-2/h5-10,19H,3-4,11-18H2,1-2H3,(H,32,38)
InChIKeyFQVZDBZICOTEEL-UHFFFAOYSA-N
XLogP3.64
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.60
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide?
The IUPAC name of 3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide (CID 167532423) is 3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide.
What is the SMILES notation for 3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide?
The canonical SMILES for 3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide is COCCC(=O)NCCOCCOCCCC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(-c2nnn(C)n2)c1.
What is the InChIKey of 3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide?
The InChIKey is FQVZDBZICOTEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O5/c1-36-34-27(33-35-36)24-19-22(8-7-21(24)18-20-5-9-23(10-6-20)28(29,30)31)25(37)4-3-13-40-16-17-41-15-12-32-26(38)11-14-39-2/h5-10,19H,3-4,11-18H2,1-2H3,(H,32,38).
What are the key properties of 3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide?
3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide has a molecular weight of 577.60 g/mol, XLogP of 3.64, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 167532423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).