2-(benzotriazol-2-yl)-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide

C23H26FN5O2 — CID 3228336

IUPAC2-(benzotriazol-2-yl)-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide
SMILESCC(C(=O)NC(C(=O)NC1CCCCC1)c1ccc(F)cc1)n1nc2ccccc2n1
InChIInChI=1S/C23H26FN5O2/c1-15(29-27-19-9-5-6-10-20(19)28-29)22(30)26-21(16-11-13-17(24)14-12-16)23(31)25-18-7-3-2-4-8-18/h5-6,9-15,18,21H,2-4,7-8H2,1H3,(H,25,31)(H,26,30)
InChIKeyYFSOGJAWEFJJBH-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.44
Rot. Bonds6

About 2-(benzotriazol-2-yl)-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide

2-(benzotriazol-2-yl)-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide (PubChem CID 3228336) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide
PubChem CID3228336
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name2-(benzotriazol-2-yl)-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide
SMILESCC(C(=O)NC(C(=O)NC1CCCCC1)c1ccc(F)cc1)n1nc2ccccc2n1
InChIInChI=1S/C23H26FN5O2/c1-15(29-27-19-9-5-6-10-20(19)28-29)22(30)26-21(16-11-13-17(24)14-12-16)23(31)25-18-7-3-2-4-8-18/h5-6,9-15,18,21H,2-4,7-8H2,1H3,(H,25,31)(H,26,30)
InChIKeyYFSOGJAWEFJJBH-UHFFFAOYSA-N
XLogP3.44
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide?
The IUPAC name of 2-(benzotriazol-2-yl)-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide (CID 3228336) is 2-(benzotriazol-2-yl)-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide.
What is the SMILES notation for 2-(benzotriazol-2-yl)-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide?
The canonical SMILES for 2-(benzotriazol-2-yl)-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide is CC(C(=O)NC(C(=O)NC1CCCCC1)c1ccc(F)cc1)n1nc2ccccc2n1.
What is the InChIKey of 2-(benzotriazol-2-yl)-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide?
The InChIKey is YFSOGJAWEFJJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-15(29-27-19-9-5-6-10-20(19)28-29)22(30)26-21(16-11-13-17(24)14-12-16)23(31)25-18-7-3-2-4-8-18/h5-6,9-15,18,21H,2-4,7-8H2,1H3,(H,25,31)(H,26,30).
What are the key properties of 2-(benzotriazol-2-yl)-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide?
2-(benzotriazol-2-yl)-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide has a molecular weight of 423.49 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide is sourced from PubChem (CID 3228336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).