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

C21H18Cl2F3N7O2 — CID 156539909

IUPAC(3R)-11-chloro-N-[5-chloro-6-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCC1(C)CN=C(c2ncc(NC(=O)N3C[C@@](C)(C(F)(F)F)c4c3cnc3cc(Cl)nn43)cc2Cl)O1
InChIInChI=1S/C21H18Cl2F3N7O2/c1-19(2)8-29-17(35-19)15-11(22)4-10(6-28-15)30-18(34)32-9-20(3,21(24,25)26)16-12(32)7-27-14-5-13(23)31-33(14)16/h4-7H,8-9H2,1-3H3,(H,30,34)/t20-/m1/s1
InChIKeyFUIUEHBQZALKML-HXUWFJFHSA-N
MW528.32 g/mol
LogP4.86
Rot. Bonds2

About (3R)-11-chloro-N-[5-chloro-6-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-3-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-chloro-6-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-3-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 156539909) has the molecular formula C21H18Cl2F3N7O2 and a molecular weight of 528.32 g/mol. Its IUPAC name is (3R)-11-chloro-N-[5-chloro-6-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-3-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-chloro-6-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-3-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 CID156539909
Molecular FormulaC21H18Cl2F3N7O2
Molecular Weight528.32 g/mol
Exact Mass527.09
IUPAC Name(3R)-11-chloro-N-[5-chloro-6-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCC1(C)CN=C(c2ncc(NC(=O)N3C[C@@](C)(C(F)(F)F)c4c3cnc3cc(Cl)nn43)cc2Cl)O1
InChIInChI=1S/C21H18Cl2F3N7O2/c1-19(2)8-29-17(35-19)15-11(22)4-10(6-28-15)30-18(34)32-9-20(3,21(24,25)26)16-12(32)7-27-14-5-13(23)31-33(14)16/h4-7H,8-9H2,1-3H3,(H,30,34)/t20-/m1/s1
InChIKeyFUIUEHBQZALKML-HXUWFJFHSA-N
XLogP4.86
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.32
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-11-chloro-N-[5-chloro-6-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-3-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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Related Compounds

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CID 129072223
CID 129072223
CID 129072335
CID 129072335
CID 129072337
CID 129072337
CID 118540046
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CID 118540077
CID 118540077
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CID 118540110
CID 118540110

Frequently Asked Questions

What is the IUPAC name of (3R)-11-chloro-N-[5-chloro-6-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-3-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-chloro-6-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-3-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 156539909) is (3R)-11-chloro-N-[5-chloro-6-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-3-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-chloro-6-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-3-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-chloro-6-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-3-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 CC1(C)CN=C(c2ncc(NC(=O)N3C[C@@](C)(C(F)(F)F)c4c3cnc3cc(Cl)nn43)cc2Cl)O1.
What is the InChIKey of (3R)-11-chloro-N-[5-chloro-6-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-3-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 FUIUEHBQZALKML-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H18Cl2F3N7O2/c1-19(2)8-29-17(35-19)15-11(22)4-10(6-28-15)30-18(34)32-9-20(3,21(24,25)26)16-12(32)7-27-14-5-13(23)31-33(14)16/h4-7H,8-9H2,1-3H3,(H,30,34)/t20-/m1/s1.
What are the key properties of (3R)-11-chloro-N-[5-chloro-6-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-3-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-chloro-6-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-3-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 528.32 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-N-[5-chloro-6-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-3-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 156539909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).