N-[1,1,1,3,3,3-hexafluoro-2-(3-morpholin-4-ylpropylamino)propan-2-yl]-2-phenylacetamide

C18H23F6N3O2 — CID 664616

IUPACN-[1,1,1,3,3,3-hexafluoro-2-(3-morpholin-4-ylpropylamino)propan-2-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(NCCCN1CCOCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H23F6N3O2/c19-17(20,21)16(18(22,23)24,25-7-4-8-27-9-11-29-12-10-27)26-15(28)13-14-5-2-1-3-6-14/h1-3,5-6,25H,4,7-13H2,(H,26,28)
InChIKeyKIJCCFNUAQBXAP-UHFFFAOYSA-N
MW427.39 g/mol
LogP2.48
Rot. Bonds8

About N-[1,1,1,3,3,3-hexafluoro-2-(3-morpholin-4-ylpropylamino)propan-2-yl]-2-phenylacetamide

N-[1,1,1,3,3,3-hexafluoro-2-(3-morpholin-4-ylpropylamino)propan-2-yl]-2-phenylacetamide (PubChem CID 664616) has the molecular formula C18H23F6N3O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is N-[1,1,1,3,3,3-hexafluoro-2-(3-morpholin-4-ylpropylamino)propan-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[1,1,1,3,3,3-hexafluoro-2-(3-morpholin-4-ylpropylamino)propan-2-yl]-2-phenylacetamide
PubChem CID664616
Molecular FormulaC18H23F6N3O2
Molecular Weight427.39 g/mol
Exact Mass427.17
IUPAC NameN-[1,1,1,3,3,3-hexafluoro-2-(3-morpholin-4-ylpropylamino)propan-2-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(NCCCN1CCOCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H23F6N3O2/c19-17(20,21)16(18(22,23)24,25-7-4-8-27-9-11-29-12-10-27)26-15(28)13-14-5-2-1-3-6-14/h1-3,5-6,25H,4,7-13H2,(H,26,28)
InChIKeyKIJCCFNUAQBXAP-UHFFFAOYSA-N
XLogP2.48
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,1,1,3,3,3-hexafluoro-2-(3-morpholin-4-ylpropylamino)propan-2-yl]-2-phenylacetamide?
The IUPAC name of N-[1,1,1,3,3,3-hexafluoro-2-(3-morpholin-4-ylpropylamino)propan-2-yl]-2-phenylacetamide (CID 664616) is N-[1,1,1,3,3,3-hexafluoro-2-(3-morpholin-4-ylpropylamino)propan-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[1,1,1,3,3,3-hexafluoro-2-(3-morpholin-4-ylpropylamino)propan-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[1,1,1,3,3,3-hexafluoro-2-(3-morpholin-4-ylpropylamino)propan-2-yl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(NCCCN1CCOCC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[1,1,1,3,3,3-hexafluoro-2-(3-morpholin-4-ylpropylamino)propan-2-yl]-2-phenylacetamide?
The InChIKey is KIJCCFNUAQBXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F6N3O2/c19-17(20,21)16(18(22,23)24,25-7-4-8-27-9-11-29-12-10-27)26-15(28)13-14-5-2-1-3-6-14/h1-3,5-6,25H,4,7-13H2,(H,26,28).
What are the key properties of N-[1,1,1,3,3,3-hexafluoro-2-(3-morpholin-4-ylpropylamino)propan-2-yl]-2-phenylacetamide?
N-[1,1,1,3,3,3-hexafluoro-2-(3-morpholin-4-ylpropylamino)propan-2-yl]-2-phenylacetamide has a molecular weight of 427.39 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1,1,3,3,3-hexafluoro-2-(3-morpholin-4-ylpropylamino)propan-2-yl]-2-phenylacetamide is sourced from PubChem (CID 664616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).