N-[1-[[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]amino]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]-5,5,5-trifluoropentanamide

C22H29F3N4O3 — CID 138554559

IUPACN-[1-[[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]amino]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]-5,5,5-trifluoropentanamide
SMILESC[C@H](NC(=O)C(CCN1CCCC1)NC(=O)CCCC(F)(F)F)c1nc2ccccc2o1
InChIInChI=1S/C22H29F3N4O3/c1-15(21-28-16-7-2-3-8-18(16)32-21)26-20(31)17(10-14-29-12-4-5-13-29)27-19(30)9-6-11-22(23,24)25/h2-3,7-8,15,17H,4-6,9-14H2,1H3,(H,26,31)(H,27,30)/t15-,17?/m0/s1
InChIKeyCEESQJNFFYLIAY-MYJWUSKBSA-N
MW454.49 g/mol
LogP3.71
Rot. Bonds10

About N-[1-[[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]amino]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]-5,5,5-trifluoropentanamide

N-[1-[[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]amino]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]-5,5,5-trifluoropentanamide (PubChem CID 138554559) has the molecular formula C22H29F3N4O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is N-[1-[[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]amino]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]-5,5,5-trifluoropentanamide.

Molecular Properties

Compound NameN-[1-[[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]amino]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]-5,5,5-trifluoropentanamide
PubChem CID138554559
Molecular FormulaC22H29F3N4O3
Molecular Weight454.49 g/mol
Exact Mass454.22
IUPAC NameN-[1-[[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]amino]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]-5,5,5-trifluoropentanamide
SMILESC[C@H](NC(=O)C(CCN1CCCC1)NC(=O)CCCC(F)(F)F)c1nc2ccccc2o1
InChIInChI=1S/C22H29F3N4O3/c1-15(21-28-16-7-2-3-8-18(16)32-21)26-20(31)17(10-14-29-12-4-5-13-29)27-19(30)9-6-11-22(23,24)25/h2-3,7-8,15,17H,4-6,9-14H2,1H3,(H,26,31)(H,27,30)/t15-,17?/m0/s1
InChIKeyCEESQJNFFYLIAY-MYJWUSKBSA-N
XLogP3.71
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]amino]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]-5,5,5-trifluoropentanamide?
The IUPAC name of N-[1-[[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]amino]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]-5,5,5-trifluoropentanamide (CID 138554559) is N-[1-[[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]amino]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]-5,5,5-trifluoropentanamide.
What is the SMILES notation for N-[1-[[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]amino]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]-5,5,5-trifluoropentanamide?
The canonical SMILES for N-[1-[[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]amino]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]-5,5,5-trifluoropentanamide is C[C@H](NC(=O)C(CCN1CCCC1)NC(=O)CCCC(F)(F)F)c1nc2ccccc2o1.
What is the InChIKey of N-[1-[[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]amino]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]-5,5,5-trifluoropentanamide?
The InChIKey is CEESQJNFFYLIAY-MYJWUSKBSA-N. The full InChI is InChI=1S/C22H29F3N4O3/c1-15(21-28-16-7-2-3-8-18(16)32-21)26-20(31)17(10-14-29-12-4-5-13-29)27-19(30)9-6-11-22(23,24)25/h2-3,7-8,15,17H,4-6,9-14H2,1H3,(H,26,31)(H,27,30)/t15-,17?/m0/s1.
What are the key properties of N-[1-[[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]amino]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]-5,5,5-trifluoropentanamide?
N-[1-[[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]amino]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]-5,5,5-trifluoropentanamide has a molecular weight of 454.49 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]amino]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]-5,5,5-trifluoropentanamide is sourced from PubChem (CID 138554559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).