(2R,3S,5R)-5-[9-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine

C20H17F6N5O — CID 127049179

IUPAC(2R,3S,5R)-5-[9-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3nn4c(C(F)(F)F)ccnc4c3C2)CO[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C20H17F6N5O/c21-12-5-14(23)13(22)4-10(12)18-15(27)3-9(8-32-18)30-6-11-16(7-30)29-31-17(20(24,25)26)1-2-28-19(11)31/h1-2,4-5,9,15,18H,3,6-8,27H2/t9-,15+,18-/m1/s1
InChIKeyJHEKTHAQCDMXQW-AHRODOEDSA-N
MW457.38 g/mol
LogP3.34
Rot. Bonds2

About (2R,3S,5R)-5-[9-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine

(2R,3S,5R)-5-[9-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine (PubChem CID 127049179) has the molecular formula C20H17F6N5O and a molecular weight of 457.38 g/mol. Its IUPAC name is (2R,3S,5R)-5-[9-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-5-[9-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine
PubChem CID127049179
Molecular FormulaC20H17F6N5O
Molecular Weight457.38 g/mol
Exact Mass457.13
IUPAC Name(2R,3S,5R)-5-[9-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3nn4c(C(F)(F)F)ccnc4c3C2)CO[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C20H17F6N5O/c21-12-5-14(23)13(22)4-10(12)18-15(27)3-9(8-32-18)30-6-11-16(7-30)29-31-17(20(24,25)26)1-2-28-19(11)31/h1-2,4-5,9,15,18H,3,6-8,27H2/t9-,15+,18-/m1/s1
InChIKeyJHEKTHAQCDMXQW-AHRODOEDSA-N
XLogP3.34
TPSA68.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[9-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The IUPAC name of (2R,3S,5R)-5-[9-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine (CID 127049179) is (2R,3S,5R)-5-[9-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-5-[9-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-5-[9-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine is N[C@H]1C[C@@H](N2Cc3nn4c(C(F)(F)F)ccnc4c3C2)CO[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of (2R,3S,5R)-5-[9-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The InChIKey is JHEKTHAQCDMXQW-AHRODOEDSA-N. The full InChI is InChI=1S/C20H17F6N5O/c21-12-5-14(23)13(22)4-10(12)18-15(27)3-9(8-32-18)30-6-11-16(7-30)29-31-17(20(24,25)26)1-2-28-19(11)31/h1-2,4-5,9,15,18H,3,6-8,27H2/t9-,15+,18-/m1/s1.
What are the key properties of (2R,3S,5R)-5-[9-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine?
(2R,3S,5R)-5-[9-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine has a molecular weight of 457.38 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[9-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine is sourced from PubChem (CID 127049179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).