N-(cyclobutylmethyl)-2,2,2-trifluoro-1-[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]ethanamine

C29H24F5N5O — CID 166556326

IUPACN-(cyclobutylmethyl)-2,2,2-trifluoro-1-[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]ethanamine
SMILESCn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3cc(C(NCC4CCC4)C(F)(F)F)cc(F)c3o2)c1
InChIInChI=1S/C29H24F5N5O/c1-39-15-36-38-27(39)22-13-20(30)8-9-21(22)17-6-3-7-18(10-17)28-37-24-12-19(11-23(31)25(24)40-28)26(29(32,33)34)35-14-16-4-2-5-16/h3,6-13,15-16,26,35H,2,4-5,14H2,1H3
InChIKeyGEBQSDWGYNTWAH-UHFFFAOYSA-N
MW553.54 g/mol
LogP7.23
Rot. Bonds7

About N-(cyclobutylmethyl)-2,2,2-trifluoro-1-[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]ethanamine

N-(cyclobutylmethyl)-2,2,2-trifluoro-1-[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]ethanamine (PubChem CID 166556326) has the molecular formula C29H24F5N5O and a molecular weight of 553.54 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-2,2,2-trifluoro-1-[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]ethanamine.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-2,2,2-trifluoro-1-[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]ethanamine
PubChem CID166556326
Molecular FormulaC29H24F5N5O
Molecular Weight553.54 g/mol
Exact Mass553.19
IUPAC NameN-(cyclobutylmethyl)-2,2,2-trifluoro-1-[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]ethanamine
SMILESCn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3cc(C(NCC4CCC4)C(F)(F)F)cc(F)c3o2)c1
InChIInChI=1S/C29H24F5N5O/c1-39-15-36-38-27(39)22-13-20(30)8-9-21(22)17-6-3-7-18(10-17)28-37-24-12-19(11-23(31)25(24)40-28)26(29(32,33)34)35-14-16-4-2-5-16/h3,6-13,15-16,26,35H,2,4-5,14H2,1H3
InChIKeyGEBQSDWGYNTWAH-UHFFFAOYSA-N
XLogP7.23
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.54
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(cyclobutylmethyl)-2,2,2-trifluoro-1-[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-2,2,2-trifluoro-1-[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]ethanamine?
The IUPAC name of N-(cyclobutylmethyl)-2,2,2-trifluoro-1-[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]ethanamine (CID 166556326) is N-(cyclobutylmethyl)-2,2,2-trifluoro-1-[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]ethanamine.
What is the SMILES notation for N-(cyclobutylmethyl)-2,2,2-trifluoro-1-[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]ethanamine?
The canonical SMILES for N-(cyclobutylmethyl)-2,2,2-trifluoro-1-[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]ethanamine is Cn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3cc(C(NCC4CCC4)C(F)(F)F)cc(F)c3o2)c1.
What is the InChIKey of N-(cyclobutylmethyl)-2,2,2-trifluoro-1-[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]ethanamine?
The InChIKey is GEBQSDWGYNTWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F5N5O/c1-39-15-36-38-27(39)22-13-20(30)8-9-21(22)17-6-3-7-18(10-17)28-37-24-12-19(11-23(31)25(24)40-28)26(29(32,33)34)35-14-16-4-2-5-16/h3,6-13,15-16,26,35H,2,4-5,14H2,1H3.
What are the key properties of N-(cyclobutylmethyl)-2,2,2-trifluoro-1-[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]ethanamine?
N-(cyclobutylmethyl)-2,2,2-trifluoro-1-[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]ethanamine has a molecular weight of 553.54 g/mol, XLogP of 7.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)-2,2,2-trifluoro-1-[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]ethanamine is sourced from PubChem (CID 166556326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).