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

C21H19F6N5 — CID 127050759

IUPAC(1S,2R,5S)-5-[11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESN[C@H]1C[C@@H](N2Cc3nn4ccc(C(F)(F)F)nc4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C21H19F6N5/c22-14-7-16(24)15(23)6-12(14)11-2-1-10(5-17(11)28)31-8-13-18(9-31)30-32-4-3-19(21(25,26)27)29-20(13)32/h3-4,6-7,10-11,17H,1-2,5,8-9,28H2/t10-,11+,17-/m0/s1
InChIKeyBYUIFKFIYQUVLS-RVPKQNPDSA-N
MW455.41 g/mol
LogP4.14
Rot. Bonds2

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

(1S,2R,5S)-5-[11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine (PubChem CID 127050759) has the molecular formula C21H19F6N5 and a molecular weight of 455.41 g/mol. Its IUPAC name is (1S,2R,5S)-5-[11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine.

Molecular Properties

Compound Name(1S,2R,5S)-5-[11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
PubChem CID127050759
Molecular FormulaC21H19F6N5
Molecular Weight455.41 g/mol
Exact Mass455.15
IUPAC Name(1S,2R,5S)-5-[11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESN[C@H]1C[C@@H](N2Cc3nn4ccc(C(F)(F)F)nc4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C21H19F6N5/c22-14-7-16(24)15(23)6-12(14)11-2-1-10(5-17(11)28)31-8-13-18(9-31)30-32-4-3-19(21(25,26)27)29-20(13)32/h3-4,6-7,10-11,17H,1-2,5,8-9,28H2/t10-,11+,17-/m0/s1
InChIKeyBYUIFKFIYQUVLS-RVPKQNPDSA-N
XLogP4.14
TPSA59.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-5-[11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The IUPAC name of (1S,2R,5S)-5-[11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine (CID 127050759) is (1S,2R,5S)-5-[11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine.
What is the SMILES notation for (1S,2R,5S)-5-[11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The canonical SMILES for (1S,2R,5S)-5-[11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine is N[C@H]1C[C@@H](N2Cc3nn4ccc(C(F)(F)F)nc4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of (1S,2R,5S)-5-[11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The InChIKey is BYUIFKFIYQUVLS-RVPKQNPDSA-N. The full InChI is InChI=1S/C21H19F6N5/c22-14-7-16(24)15(23)6-12(14)11-2-1-10(5-17(11)28)31-8-13-18(9-31)30-32-4-3-19(21(25,26)27)29-20(13)32/h3-4,6-7,10-11,17H,1-2,5,8-9,28H2/t10-,11+,17-/m0/s1.
What are the key properties of (1S,2R,5S)-5-[11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
(1S,2R,5S)-5-[11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine has a molecular weight of 455.41 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-5-[11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine is sourced from PubChem (CID 127050759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).