[4,4,4-trifluoro-3-hydroxy-1-[(7R)-7-methyl-4-tricyclo[3.3.1.01,3]nonanyl]-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(2-methyl-1,3-diazetidin-2-yl)propanoate

C22H32F6N2O3 — CID 162612626

IUPAC[4,4,4-trifluoro-3-hydroxy-1-[(7R)-7-methyl-4-tricyclo[3.3.1.01,3]nonanyl]-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(2-methyl-1,3-diazetidin-2-yl)propanoate
SMILESC[C@@H]1CC2CC3(CC3C2CC(OC(=O)C(C)(C)C2(C)NCN2)C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C22H32F6N2O3/c1-11-5-12-8-19(7-11)9-14(19)13(12)6-15(20(32,21(23,24)25)22(26,27)28)33-16(31)17(2,3)18(4)29-10-30-18/h11-15,29-30,32H,5-10H2,1-4H3/t11-,12?,13?,14?,15?,19?/m1/s1
InChIKeyDQFRTASSXUSAAM-JIWOQCETSA-N
MW486.50 g/mol
LogP4.11
Rot. Bonds6

About [4,4,4-trifluoro-3-hydroxy-1-[(7R)-7-methyl-4-tricyclo[3.3.1.01,3]nonanyl]-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(2-methyl-1,3-diazetidin-2-yl)propanoate

[4,4,4-trifluoro-3-hydroxy-1-[(7R)-7-methyl-4-tricyclo[3.3.1.01,3]nonanyl]-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(2-methyl-1,3-diazetidin-2-yl)propanoate (PubChem CID 162612626) has the molecular formula C22H32F6N2O3 and a molecular weight of 486.50 g/mol. Its IUPAC name is [4,4,4-trifluoro-3-hydroxy-1-[(7R)-7-methyl-4-tricyclo[3.3.1.01,3]nonanyl]-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(2-methyl-1,3-diazetidin-2-yl)propanoate.

Molecular Properties

Compound Name[4,4,4-trifluoro-3-hydroxy-1-[(7R)-7-methyl-4-tricyclo[3.3.1.01,3]nonanyl]-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(2-methyl-1,3-diazetidin-2-yl)propanoate
PubChem CID162612626
Molecular FormulaC22H32F6N2O3
Molecular Weight486.50 g/mol
Exact Mass486.23
IUPAC Name[4,4,4-trifluoro-3-hydroxy-1-[(7R)-7-methyl-4-tricyclo[3.3.1.01,3]nonanyl]-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(2-methyl-1,3-diazetidin-2-yl)propanoate
SMILESC[C@@H]1CC2CC3(CC3C2CC(OC(=O)C(C)(C)C2(C)NCN2)C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C22H32F6N2O3/c1-11-5-12-8-19(7-11)9-14(19)13(12)6-15(20(32,21(23,24)25)22(26,27)28)33-16(31)17(2,3)18(4)29-10-30-18/h11-15,29-30,32H,5-10H2,1-4H3/t11-,12?,13?,14?,15?,19?/m1/s1
InChIKeyDQFRTASSXUSAAM-JIWOQCETSA-N
XLogP4.11
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [4,4,4-trifluoro-3-hydroxy-1-[(7R)-7-methyl-4-tricyclo[3.3.1.01,3]nonanyl]-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(2-methyl-1,3-diazetidin-2-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-3-hydroxy-1-[(7R)-7-methyl-4-tricyclo[3.3.1.01,3]nonanyl]-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(2-methyl-1,3-diazetidin-2-yl)propanoate?
The IUPAC name of [4,4,4-trifluoro-3-hydroxy-1-[(7R)-7-methyl-4-tricyclo[3.3.1.01,3]nonanyl]-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(2-methyl-1,3-diazetidin-2-yl)propanoate (CID 162612626) is [4,4,4-trifluoro-3-hydroxy-1-[(7R)-7-methyl-4-tricyclo[3.3.1.01,3]nonanyl]-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(2-methyl-1,3-diazetidin-2-yl)propanoate.
What is the SMILES notation for [4,4,4-trifluoro-3-hydroxy-1-[(7R)-7-methyl-4-tricyclo[3.3.1.01,3]nonanyl]-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(2-methyl-1,3-diazetidin-2-yl)propanoate?
The canonical SMILES for [4,4,4-trifluoro-3-hydroxy-1-[(7R)-7-methyl-4-tricyclo[3.3.1.01,3]nonanyl]-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(2-methyl-1,3-diazetidin-2-yl)propanoate is C[C@@H]1CC2CC3(CC3C2CC(OC(=O)C(C)(C)C2(C)NCN2)C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of [4,4,4-trifluoro-3-hydroxy-1-[(7R)-7-methyl-4-tricyclo[3.3.1.01,3]nonanyl]-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(2-methyl-1,3-diazetidin-2-yl)propanoate?
The InChIKey is DQFRTASSXUSAAM-JIWOQCETSA-N. The full InChI is InChI=1S/C22H32F6N2O3/c1-11-5-12-8-19(7-11)9-14(19)13(12)6-15(20(32,21(23,24)25)22(26,27)28)33-16(31)17(2,3)18(4)29-10-30-18/h11-15,29-30,32H,5-10H2,1-4H3/t11-,12?,13?,14?,15?,19?/m1/s1.
What are the key properties of [4,4,4-trifluoro-3-hydroxy-1-[(7R)-7-methyl-4-tricyclo[3.3.1.01,3]nonanyl]-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(2-methyl-1,3-diazetidin-2-yl)propanoate?
[4,4,4-trifluoro-3-hydroxy-1-[(7R)-7-methyl-4-tricyclo[3.3.1.01,3]nonanyl]-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(2-methyl-1,3-diazetidin-2-yl)propanoate has a molecular weight of 486.50 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-3-hydroxy-1-[(7R)-7-methyl-4-tricyclo[3.3.1.01,3]nonanyl]-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(2-methyl-1,3-diazetidin-2-yl)propanoate is sourced from PubChem (CID 162612626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).