[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methanol

C16H19F3N2O5 — CID 171556702

IUPAC[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](Nc3cccc(C(F)(F)F)n3)[C@H]3OC[C@](CO)(O3)[C@@H]2O1
InChIInChI=1S/C16H19F3N2O5/c1-14(2)24-11-10(13-23-7-15(6-22,26-13)12(11)25-14)21-9-5-3-4-8(20-9)16(17,18)19/h3-5,10-13,22H,6-7H2,1-2H3,(H,20,21)/t10-,11-,12-,13+,15+/m1/s1
InChIKeyJXZOYQKGNRTPSG-NTASLKFISA-N
MW376.33 g/mol
LogP1.52
Rot. Bonds3

About [(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methanol

[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methanol (PubChem CID 171556702) has the molecular formula C16H19F3N2O5 and a molecular weight of 376.33 g/mol. Its IUPAC name is [(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methanol.

Molecular Properties

Compound Name[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methanol
PubChem CID171556702
Molecular FormulaC16H19F3N2O5
Molecular Weight376.33 g/mol
Exact Mass376.12
IUPAC Name[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](Nc3cccc(C(F)(F)F)n3)[C@H]3OC[C@](CO)(O3)[C@@H]2O1
InChIInChI=1S/C16H19F3N2O5/c1-14(2)24-11-10(13-23-7-15(6-22,26-13)12(11)25-14)21-9-5-3-4-8(20-9)16(17,18)19/h3-5,10-13,22H,6-7H2,1-2H3,(H,20,21)/t10-,11-,12-,13+,15+/m1/s1
InChIKeyJXZOYQKGNRTPSG-NTASLKFISA-N
XLogP1.52
TPSA82.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methanol?
The IUPAC name of [(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methanol (CID 171556702) is [(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methanol.
What is the SMILES notation for [(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methanol?
The canonical SMILES for [(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methanol is CC1(C)O[C@@H]2[C@@H](Nc3cccc(C(F)(F)F)n3)[C@H]3OC[C@](CO)(O3)[C@@H]2O1.
What is the InChIKey of [(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methanol?
The InChIKey is JXZOYQKGNRTPSG-NTASLKFISA-N. The full InChI is InChI=1S/C16H19F3N2O5/c1-14(2)24-11-10(13-23-7-15(6-22,26-13)12(11)25-14)21-9-5-3-4-8(20-9)16(17,18)19/h3-5,10-13,22H,6-7H2,1-2H3,(H,20,21)/t10-,11-,12-,13+,15+/m1/s1.
What are the key properties of [(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methanol?
[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methanol has a molecular weight of 376.33 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methanol is sourced from PubChem (CID 171556702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).