[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-thiophen-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone

C19H14ClF3N4OS — CID 90413671

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-thiophen-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CC[C@@H]1c1nnc(-c3cccs3)n1C2
InChIInChI=1S/C19H14ClF3N4OS/c20-15-11(3-1-4-12(15)19(21,22)23)18(28)27-10-6-7-13(27)16-24-25-17(26(16)9-10)14-5-2-8-29-14/h1-5,8,10,13H,6-7,9H2/t10-,13+/m0/s1
InChIKeyQLZRHNYXYRBNQQ-GXFFZTMASA-N
MW438.86 g/mol
LogP5.04
Rot. Bonds2

About [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-thiophen-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-thiophen-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone (PubChem CID 90413671) has the molecular formula C19H14ClF3N4OS and a molecular weight of 438.86 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-thiophen-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-thiophen-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
PubChem CID90413671
Molecular FormulaC19H14ClF3N4OS
Molecular Weight438.86 g/mol
Exact Mass438.05
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-thiophen-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CC[C@@H]1c1nnc(-c3cccs3)n1C2
InChIInChI=1S/C19H14ClF3N4OS/c20-15-11(3-1-4-12(15)19(21,22)23)18(28)27-10-6-7-13(27)16-24-25-17(26(16)9-10)14-5-2-8-29-14/h1-5,8,10,13H,6-7,9H2/t10-,13+/m0/s1
InChIKeyQLZRHNYXYRBNQQ-GXFFZTMASA-N
XLogP5.04
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.86
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-thiophen-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-thiophen-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone (CID 90413671) is [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-thiophen-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-thiophen-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-thiophen-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone is O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CC[C@@H]1c1nnc(-c3cccs3)n1C2.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-thiophen-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone?
The InChIKey is QLZRHNYXYRBNQQ-GXFFZTMASA-N. The full InChI is InChI=1S/C19H14ClF3N4OS/c20-15-11(3-1-4-12(15)19(21,22)23)18(28)27-10-6-7-13(27)16-24-25-17(26(16)9-10)14-5-2-8-29-14/h1-5,8,10,13H,6-7,9H2/t10-,13+/m0/s1.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-thiophen-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-thiophen-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone has a molecular weight of 438.86 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-thiophen-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone is sourced from PubChem (CID 90413671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).