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

C20H22F3N5 — CID 70302513

IUPAC(2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine
SMILESNC1CC(N2Cc3nn4cccnc4c3C2)CC[C@@H]1C1CC(F)=C(F)C=C1F
InChIInChI=1S/C20H22F3N5/c21-15-8-17(23)16(22)7-13(15)12-3-2-11(6-18(12)24)27-9-14-19(10-27)26-28-5-1-4-25-20(14)28/h1,4-5,8,11-13,18H,2-3,6-7,9-10,24H2/t11?,12-,13?,18?/m1/s1
InChIKeyVHCWSKXAWAGGEE-VVPMGGDYSA-N
MW389.43 g/mol
LogP3.56
Rot. Bonds2

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

(2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine (PubChem CID 70302513) has the molecular formula C20H22F3N5 and a molecular weight of 389.43 g/mol. Its IUPAC name is (2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name(2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine
PubChem CID70302513
Molecular FormulaC20H22F3N5
Molecular Weight389.43 g/mol
Exact Mass389.18
IUPAC Name(2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine
SMILESNC1CC(N2Cc3nn4cccnc4c3C2)CC[C@@H]1C1CC(F)=C(F)C=C1F
InChIInChI=1S/C20H22F3N5/c21-15-8-17(23)16(22)7-13(15)12-3-2-11(6-18(12)24)27-9-14-19(10-27)26-28-5-1-4-25-20(14)28/h1,4-5,8,11-13,18H,2-3,6-7,9-10,24H2/t11?,12-,13?,18?/m1/s1
InChIKeyVHCWSKXAWAGGEE-VVPMGGDYSA-N
XLogP3.56
TPSA59.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine?
The IUPAC name of (2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine (CID 70302513) is (2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine.
What is the SMILES notation for (2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine?
The canonical SMILES for (2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine is NC1CC(N2Cc3nn4cccnc4c3C2)CC[C@@H]1C1CC(F)=C(F)C=C1F.
What is the InChIKey of (2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine?
The InChIKey is VHCWSKXAWAGGEE-VVPMGGDYSA-N. The full InChI is InChI=1S/C20H22F3N5/c21-15-8-17(23)16(22)7-13(15)12-3-2-11(6-18(12)24)27-9-14-19(10-27)26-28-5-1-4-25-20(14)28/h1,4-5,8,11-13,18H,2-3,6-7,9-10,24H2/t11?,12-,13?,18?/m1/s1.
What are the key properties of (2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine?
(2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine has a molecular weight of 389.43 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine is sourced from PubChem (CID 70302513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).