(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C16H10ClF6N7O — CID 156539446

IUPAC(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESC[C@@]1(C(F)(F)F)CN(C(=O)Nc2cnnc(C(F)(F)F)c2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C16H10ClF6N7O/c1-14(16(21,22)23)6-29(8-5-24-11-3-10(17)28-30(11)12(8)14)13(31)26-7-2-9(15(18,19)20)27-25-4-7/h2-5H,6H2,1H3,(H,26,27,31)/t14-/m1/s1
InChIKeyOBCSLQRFJDAUPB-CQSZACIVSA-N
MW465.75 g/mol
LogP4.06
Rot. Bonds1

About (3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 156539446) has the molecular formula C16H10ClF6N7O and a molecular weight of 465.75 g/mol. Its IUPAC name is (3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

Compound Name(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID156539446
Molecular FormulaC16H10ClF6N7O
Molecular Weight465.75 g/mol
Exact Mass465.05
IUPAC Name(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESC[C@@]1(C(F)(F)F)CN(C(=O)Nc2cnnc(C(F)(F)F)c2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C16H10ClF6N7O/c1-14(16(21,22)23)6-29(8-5-24-11-3-10(17)28-30(11)12(8)14)13(31)26-7-2-9(15(18,19)20)27-25-4-7/h2-5H,6H2,1H3,(H,26,27,31)/t14-/m1/s1
InChIKeyOBCSLQRFJDAUPB-CQSZACIVSA-N
XLogP4.06
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.75
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The IUPAC name of (3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156539446) is (3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.
What is the SMILES notation for (3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The canonical SMILES for (3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is C[C@@]1(C(F)(F)F)CN(C(=O)Nc2cnnc(C(F)(F)F)c2)c2cnc3cc(Cl)nn3c21.
What is the InChIKey of (3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is OBCSLQRFJDAUPB-CQSZACIVSA-N. The full InChI is InChI=1S/C16H10ClF6N7O/c1-14(16(21,22)23)6-29(8-5-24-11-3-10(17)28-30(11)12(8)14)13(31)26-7-2-9(15(18,19)20)27-25-4-7/h2-5H,6H2,1H3,(H,26,27,31)/t14-/m1/s1.
What are the key properties of (3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 465.75 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 156539446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).