(1S,2R,5R)-5-(11-methyl-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

C21H22F3N5 — CID 127051639

IUPAC(1S,2R,5R)-5-(11-methyl-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
SMILESCc1ccn2nc3c(c2n1)CN([C@@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIInChI=1S/C21H22F3N5/c1-11-4-5-29-21(26-11)15-9-28(10-20(15)27-29)12-2-3-13(19(25)6-12)14-7-17(23)18(24)8-16(14)22/h4-5,7-8,12-13,19H,2-3,6,9-10,25H2,1H3/t12-,13-,19+/m1/s1
InChIKeyJFPRYAZBGQMKNO-VPZZIHKRSA-N
MW401.44 g/mol
LogP3.43
Rot. Bonds2

About (1S,2R,5R)-5-(11-methyl-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,5R)-5-(11-methyl-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 127051639) has the molecular formula C21H22F3N5 and a molecular weight of 401.44 g/mol. Its IUPAC name is (1S,2R,5R)-5-(11-methyl-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,5R)-5-(11-methyl-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 CID127051639
Molecular FormulaC21H22F3N5
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Name(1S,2R,5R)-5-(11-methyl-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
SMILESCc1ccn2nc3c(c2n1)CN([C@@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIInChI=1S/C21H22F3N5/c1-11-4-5-29-21(26-11)15-9-28(10-20(15)27-29)12-2-3-13(19(25)6-12)14-7-17(23)18(24)8-16(14)22/h4-5,7-8,12-13,19H,2-3,6,9-10,25H2,1H3/t12-,13-,19+/m1/s1
InChIKeyJFPRYAZBGQMKNO-VPZZIHKRSA-N
XLogP3.43
TPSA59.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,5R)-5-(11-methyl-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,5R)-5-(11-methyl-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,5R)-5-(11-methyl-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 127051639) is (1S,2R,5R)-5-(11-methyl-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,5R)-5-(11-methyl-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,5R)-5-(11-methyl-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 Cc1ccn2nc3c(c2n1)CN([C@@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3.
What is the InChIKey of (1S,2R,5R)-5-(11-methyl-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 JFPRYAZBGQMKNO-VPZZIHKRSA-N. The full InChI is InChI=1S/C21H22F3N5/c1-11-4-5-29-21(26-11)15-9-28(10-20(15)27-29)12-2-3-13(19(25)6-12)14-7-17(23)18(24)8-16(14)22/h4-5,7-8,12-13,19H,2-3,6,9-10,25H2,1H3/t12-,13-,19+/m1/s1.
What are the key properties of (1S,2R,5R)-5-(11-methyl-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,5R)-5-(11-methyl-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 401.44 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-5-(11-methyl-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 127051639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).