4,4,4-trifluoro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide

C15H17F3N2O2 — CID 118700351

IUPAC4,4,4-trifluoro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide
SMILESO=C(CCC(F)(F)F)Nc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1
InChIInChI=1S/C15H17F3N2O2/c16-15(17,18)6-5-13(21)20-10-3-1-9(2-4-10)14-12-7-11(22-14)8-19-12/h1-4,11-12,14,19H,5-8H2,(H,20,21)/t11-,12-,14+/m0/s1
InChIKeyKXSALGASUZXSCF-SGMGOOAPSA-N
MW314.31 g/mol
LogP2.77
Rot. Bonds4

About 4,4,4-trifluoro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide

4,4,4-trifluoro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide (PubChem CID 118700351) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide
PubChem CID118700351
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name4,4,4-trifluoro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide
SMILESO=C(CCC(F)(F)F)Nc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1
InChIInChI=1S/C15H17F3N2O2/c16-15(17,18)6-5-13(21)20-10-3-1-9(2-4-10)14-12-7-11(22-14)8-19-12/h1-4,11-12,14,19H,5-8H2,(H,20,21)/t11-,12-,14+/m0/s1
InChIKeyKXSALGASUZXSCF-SGMGOOAPSA-N
XLogP2.77
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(2R)-morpholin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 67238348
1-[4-[(2S)-morpholin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 67240432
1-(4-Morpholin-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 53250443
US9790230, Example 70
CID 118695965
US9790230, Example 40
CID 118700321
US9790230, Example 59
CID 118700330
US9790230, Example 87
CID 118700335
US9790230, Example 3
CID 118700339
US9790230, Example 90
CID 118700410
US9790230, Example 39
CID 118700448
US9790230, Example 91
CID 118859484
US9790230, Example 57
CID 125464712

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide (CID 118700351) is 4,4,4-trifluoro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide is O=C(CCC(F)(F)F)Nc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1.
What is the InChIKey of 4,4,4-trifluoro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide?
The InChIKey is KXSALGASUZXSCF-SGMGOOAPSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c16-15(17,18)6-5-13(21)20-10-3-1-9(2-4-10)14-12-7-11(22-14)8-19-12/h1-4,11-12,14,19H,5-8H2,(H,20,21)/t11-,12-,14+/m0/s1.
What are the key properties of 4,4,4-trifluoro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide?
4,4,4-trifluoro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide has a molecular weight of 314.31 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide is sourced from PubChem (CID 118700351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).