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

C18H14Cl2F3N5O2 — CID 156539863

IUPAC(3R)-11-chloro-N-(3-chloro-4-methoxyphenyl)-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCOc1ccc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cc1Cl
InChIInChI=1S/C18H14Cl2F3N5O2/c1-17(18(21,22)23)8-27(11-7-24-14-6-13(20)26-28(14)15(11)17)16(29)25-9-3-4-12(30-2)10(19)5-9/h3-7H,8H2,1-2H3,(H,25,29)/t17-/m1/s1
InChIKeyZRZMFTDHBWSWGN-QGZVFWFLSA-N
MW460.24 g/mol
LogP4.92
Rot. Bonds2

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

(3R)-11-chloro-N-(3-chloro-4-methoxyphenyl)-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 156539863) has the molecular formula C18H14Cl2F3N5O2 and a molecular weight of 460.24 g/mol. Its IUPAC name is (3R)-11-chloro-N-(3-chloro-4-methoxyphenyl)-3-methyl-3-(trifluoromethyl)-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-N-(3-chloro-4-methoxyphenyl)-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID156539863
Molecular FormulaC18H14Cl2F3N5O2
Molecular Weight460.24 g/mol
Exact Mass459.05
IUPAC Name(3R)-11-chloro-N-(3-chloro-4-methoxyphenyl)-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCOc1ccc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cc1Cl
InChIInChI=1S/C18H14Cl2F3N5O2/c1-17(18(21,22)23)8-27(11-7-24-14-6-13(20)26-28(14)15(11)17)16(29)25-9-3-4-12(30-2)10(19)5-9/h3-7H,8H2,1-2H3,(H,25,29)/t17-/m1/s1
InChIKeyZRZMFTDHBWSWGN-QGZVFWFLSA-N
XLogP4.92
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.24
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-11-chloro-N-(3-chloro-4-methoxyphenyl)-3-methyl-3-(trifluoromethyl)-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-N-(3-chloro-4-methoxyphenyl)-3-methyl-3-(trifluoromethyl)-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-N-(3-chloro-4-methoxyphenyl)-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156539863) is (3R)-11-chloro-N-(3-chloro-4-methoxyphenyl)-3-methyl-3-(trifluoromethyl)-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-N-(3-chloro-4-methoxyphenyl)-3-methyl-3-(trifluoromethyl)-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-N-(3-chloro-4-methoxyphenyl)-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is COc1ccc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cc1Cl.
What is the InChIKey of (3R)-11-chloro-N-(3-chloro-4-methoxyphenyl)-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is ZRZMFTDHBWSWGN-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H14Cl2F3N5O2/c1-17(18(21,22)23)8-27(11-7-24-14-6-13(20)26-28(14)15(11)17)16(29)25-9-3-4-12(30-2)10(19)5-9/h3-7H,8H2,1-2H3,(H,25,29)/t17-/m1/s1.
What are the key properties of (3R)-11-chloro-N-(3-chloro-4-methoxyphenyl)-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
(3R)-11-chloro-N-(3-chloro-4-methoxyphenyl)-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 460.24 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-N-(3-chloro-4-methoxyphenyl)-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 156539863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).