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

C18H13ClF6N6O2 — CID 156539359

IUPAC(3R)-11-chloro-N-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCOc1cnc(C(F)(F)F)cc1NC(=O)N1C[C@@](C)(C(F)(F)F)c2c1cnc1cc(Cl)nn21
InChIInChI=1S/C18H13ClF6N6O2/c1-16(18(23,24)25)7-30(9-5-27-13-4-12(19)29-31(13)14(9)16)15(32)28-8-3-11(17(20,21)22)26-6-10(8)33-2/h3-6H,7H2,1-2H3,(H,26,28,32)/t16-/m1/s1
InChIKeyPENGWJBNAYNAJI-MRXNPFEDSA-N
MW494.78 g/mol
LogP4.68
Rot. Bonds2

About (3R)-11-chloro-N-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-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-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-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 156539359) has the molecular formula C18H13ClF6N6O2 and a molecular weight of 494.78 g/mol. Its IUPAC name is (3R)-11-chloro-N-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-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-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID156539359
Molecular FormulaC18H13ClF6N6O2
Molecular Weight494.78 g/mol
Exact Mass494.07
IUPAC Name(3R)-11-chloro-N-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCOc1cnc(C(F)(F)F)cc1NC(=O)N1C[C@@](C)(C(F)(F)F)c2c1cnc1cc(Cl)nn21
InChIInChI=1S/C18H13ClF6N6O2/c1-16(18(23,24)25)7-30(9-5-27-13-4-12(19)29-31(13)14(9)16)15(32)28-8-3-11(17(20,21)22)26-6-10(8)33-2/h3-6H,7H2,1-2H3,(H,26,28,32)/t16-/m1/s1
InChIKeyPENGWJBNAYNAJI-MRXNPFEDSA-N
XLogP4.68
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.78
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-11-chloro-N-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-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-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-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-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156539359) is (3R)-11-chloro-N-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-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-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-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-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is COc1cnc(C(F)(F)F)cc1NC(=O)N1C[C@@](C)(C(F)(F)F)c2c1cnc1cc(Cl)nn21.
What is the InChIKey of (3R)-11-chloro-N-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-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 PENGWJBNAYNAJI-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H13ClF6N6O2/c1-16(18(23,24)25)7-30(9-5-27-13-4-12(19)29-31(13)14(9)16)15(32)28-8-3-11(17(20,21)22)26-6-10(8)33-2/h3-6H,7H2,1-2H3,(H,26,28,32)/t16-/m1/s1.
What are the key properties of (3R)-11-chloro-N-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-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-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-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 494.78 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-N-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-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 156539359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).