4-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidine-1-carbonyl]-3-fluorobenzamide

C24H30FN3O3 — CID 92552118

IUPAC4-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidine-1-carbonyl]-3-fluorobenzamide
SMILESCC(C)(C)[C@H]1CCc2noc(C3CCN(C(=O)c4ccc(C(N)=O)cc4F)CC3)c2C1
InChIInChI=1S/C24H30FN3O3/c1-24(2,3)16-5-7-20-18(13-16)21(31-27-20)14-8-10-28(11-9-14)23(30)17-6-4-15(22(26)29)12-19(17)25/h4,6,12,14,16H,5,7-11,13H2,1-3H3,(H2,26,29)/t16-/m0/s1
InChIKeyHXEQRIDKJXUNJF-INIZCTEOSA-N
MW427.52 g/mol
LogP4.08
Rot. Bonds3

About 4-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidine-1-carbonyl]-3-fluorobenzamide

4-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidine-1-carbonyl]-3-fluorobenzamide (PubChem CID 92552118) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is 4-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidine-1-carbonyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidine-1-carbonyl]-3-fluorobenzamide
PubChem CID92552118
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC Name4-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidine-1-carbonyl]-3-fluorobenzamide
SMILESCC(C)(C)[C@H]1CCc2noc(C3CCN(C(=O)c4ccc(C(N)=O)cc4F)CC3)c2C1
InChIInChI=1S/C24H30FN3O3/c1-24(2,3)16-5-7-20-18(13-16)21(31-27-20)14-8-10-28(11-9-14)23(30)17-6-4-15(22(26)29)12-19(17)25/h4,6,12,14,16H,5,7-11,13H2,1-3H3,(H2,26,29)/t16-/m0/s1
InChIKeyHXEQRIDKJXUNJF-INIZCTEOSA-N
XLogP4.08
TPSA89.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidine-1-carbonyl]-3-fluorobenzamide?
The IUPAC name of 4-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidine-1-carbonyl]-3-fluorobenzamide (CID 92552118) is 4-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidine-1-carbonyl]-3-fluorobenzamide.
What is the SMILES notation for 4-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidine-1-carbonyl]-3-fluorobenzamide?
The canonical SMILES for 4-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidine-1-carbonyl]-3-fluorobenzamide is CC(C)(C)[C@H]1CCc2noc(C3CCN(C(=O)c4ccc(C(N)=O)cc4F)CC3)c2C1.
What is the InChIKey of 4-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidine-1-carbonyl]-3-fluorobenzamide?
The InChIKey is HXEQRIDKJXUNJF-INIZCTEOSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-24(2,3)16-5-7-20-18(13-16)21(31-27-20)14-8-10-28(11-9-14)23(30)17-6-4-15(22(26)29)12-19(17)25/h4,6,12,14,16H,5,7-11,13H2,1-3H3,(H2,26,29)/t16-/m0/s1.
What are the key properties of 4-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidine-1-carbonyl]-3-fluorobenzamide?
4-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidine-1-carbonyl]-3-fluorobenzamide has a molecular weight of 427.52 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidine-1-carbonyl]-3-fluorobenzamide is sourced from PubChem (CID 92552118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).