(1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane

C20H24F6NO2P — CID 10027026

IUPAC(1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane
SMILESCCO[P@@]1O[C@H]2[C@H]([C@H]3CC[C@]2(C)C3(C)C)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H24F6NO2P/c1-5-28-30-27(15-14-6-7-18(4,16(15)29-30)17(14,2)3)13-9-11(19(21,22)23)8-12(10-13)20(24,25)26/h8-10,14-16H,5-7H2,1-4H3/t14-,15+,16+,18+,30+/m1/s1
InChIKeyKUSPCOSCVUMYAH-MJCASVOMSA-N
MW455.38 g/mol
LogP7.02
Rot. Bonds3

About (1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane

(1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane (PubChem CID 10027026) has the molecular formula C20H24F6NO2P and a molecular weight of 455.38 g/mol. Its IUPAC name is (1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name(1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane
PubChem CID10027026
Molecular FormulaC20H24F6NO2P
Molecular Weight455.38 g/mol
Exact Mass455.14
IUPAC Name(1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane
SMILESCCO[P@@]1O[C@H]2[C@H]([C@H]3CC[C@]2(C)C3(C)C)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H24F6NO2P/c1-5-28-30-27(15-14-6-7-18(4,16(15)29-30)17(14,2)3)13-9-11(19(21,22)23)8-12(10-13)20(24,25)26/h8-10,14-16H,5-7H2,1-4H3/t14-,15+,16+,18+,30+/m1/s1
InChIKeyKUSPCOSCVUMYAH-MJCASVOMSA-N
XLogP7.02
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.38
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane with MolForge

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Related Compounds

(2S,3S)-3-[3,5-bis(trifluoromethyl)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 395325
Methyl 2-[5-[3,5-bis(trifluoromethyl)phenyl]-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4lambda5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 395326
3-[3,5-Bis(trifluoromethyl)anilino]-1,7,7-trimethyl-norbornan-2-ol
CID 496841
methyl 2-[(1R,2S,4R,6R,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4lambda5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 10436026
methyl 2-[(1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4lambda5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 10436027
(1R,2S,3R,4S)-3-[3,5-bis(trifluoromethyl)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 10452414
(1R,2R,3S,4S)-3-[3,5-bis(trifluoromethyl)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 11740549
(2R,3S)-3-[3,5-bis(trifluoromethyl)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 11970114
methyl 2-[(1R,2S,6R,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,10,10-trimethyl-4-oxido-3-oxa-5-aza-4-phosphoniatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 101679018
methyl 2-[(1R,2R,4S,6S,7S)-1,10,10-trimethyl-4-oxo-5-phenyl-3-oxa-5-aza-4lambda5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 9998792
methyl 2-[(1R,2S,4R,6R,7S)-1,10,10-trimethyl-4-oxo-5-phenyl-3-oxa-5-aza-4lambda5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 10316637
methyl 2-[(1R,2R,4R,6S,7S)-1,10,10-trimethyl-4-oxo-5-phenyl-3-oxa-5-aza-4lambda5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 10338736

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane?
The IUPAC name of (1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane (CID 10027026) is (1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane.
What is the SMILES notation for (1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane?
The canonical SMILES for (1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane is CCO[P@@]1O[C@H]2[C@H]([C@H]3CC[C@]2(C)C3(C)C)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane?
The InChIKey is KUSPCOSCVUMYAH-MJCASVOMSA-N. The full InChI is InChI=1S/C20H24F6NO2P/c1-5-28-30-27(15-14-6-7-18(4,16(15)29-30)17(14,2)3)13-9-11(19(21,22)23)8-12(10-13)20(24,25)26/h8-10,14-16H,5-7H2,1-4H3/t14-,15+,16+,18+,30+/m1/s1.
What are the key properties of (1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane?
(1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane has a molecular weight of 455.38 g/mol, XLogP of 7.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 10027026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).