(2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]propanamide

C24H28F2N4O2 — CID 11247716

IUPAC(2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]propanamide
SMILESO=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2ccc(F)cc2o1
InChIInChI=1S/C24H28F2N4O2/c25-17-6-9-19(10-7-17)27-12-13-28-23(31)21(14-16-4-2-1-3-5-16)30-24-29-20-11-8-18(26)15-22(20)32-24/h6-11,15-16,21,27H,1-5,12-14H2,(H,28,31)(H,29,30)/t21-/m0/s1
InChIKeyYQCHYVLUGFKQRP-NRFANRHFSA-N
MW442.51 g/mol
LogP5.09
Rot. Bonds9

About (2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]propanamide

(2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]propanamide (PubChem CID 11247716) has the molecular formula C24H28F2N4O2 and a molecular weight of 442.51 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]propanamide.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]propanamide
PubChem CID11247716
Molecular FormulaC24H28F2N4O2
Molecular Weight442.51 g/mol
Exact Mass442.22
IUPAC Name(2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]propanamide
SMILESO=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2ccc(F)cc2o1
InChIInChI=1S/C24H28F2N4O2/c25-17-6-9-19(10-7-17)27-12-13-28-23(31)21(14-16-4-2-1-3-5-16)30-24-29-20-11-8-18(26)15-22(20)32-24/h6-11,15-16,21,27H,1-5,12-14H2,(H,28,31)(H,29,30)/t21-/m0/s1
InChIKeyYQCHYVLUGFKQRP-NRFANRHFSA-N
XLogP5.09
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]propanamide?
The IUPAC name of (2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]propanamide (CID 11247716) is (2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]propanamide.
What is the SMILES notation for (2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]propanamide?
The canonical SMILES for (2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]propanamide is O=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2ccc(F)cc2o1.
What is the InChIKey of (2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]propanamide?
The InChIKey is YQCHYVLUGFKQRP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28F2N4O2/c25-17-6-9-19(10-7-17)27-12-13-28-23(31)21(14-16-4-2-1-3-5-16)30-24-29-20-11-8-18(26)15-22(20)32-24/h6-11,15-16,21,27H,1-5,12-14H2,(H,28,31)(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]propanamide?
(2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]propanamide has a molecular weight of 442.51 g/mol, XLogP of 5.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]propanamide is sourced from PubChem (CID 11247716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).