1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboxylate

C21H27F6N3O3 — CID 122529944

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(CN2CCOCC2)cccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C21H27F6N3O3/c1-15-16(3-2-4-17(15)14-29-9-11-32-12-10-29)13-28-5-7-30(8-6-28)19(31)33-18(20(22,23)24)21(25,26)27/h2-4,18H,5-14H2,1H3
InChIKeyRAQVVWXINGJIOC-UHFFFAOYSA-N
MW483.45 g/mol
LogP3.57
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 122529944) has the molecular formula C21H27F6N3O3 and a molecular weight of 483.45 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID122529944
Molecular FormulaC21H27F6N3O3
Molecular Weight483.45 g/mol
Exact Mass483.20
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(CN2CCOCC2)cccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C21H27F6N3O3/c1-15-16(3-2-4-17(15)14-29-9-11-32-12-10-29)13-28-5-7-30(8-6-28)19(31)33-18(20(22,23)24)21(25,26)27/h2-4,18H,5-14H2,1H3
InChIKeyRAQVVWXINGJIOC-UHFFFAOYSA-N
XLogP3.57
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

US10030020, Example 162
CID 132114524
US10030020, Example 149
CID 132114549
US10030020, Example 147
CID 132114562
US10030020, Example 191
CID 132114590
US10030020, Example 160
CID 132114666
US10030020, Example 177
CID 132114742
US10030020, Example 145
CID 132114768
US10030020, Example 180
CID 132114833
US10030020, Example 164
CID 132114868
US10030020, Example 144
CID 132114891
US10030020, Example 159
CID 132114892
US10858373, Example 15
CID 135251269

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboxylate (CID 122529944) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboxylate is Cc1c(CN2CCOCC2)cccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is RAQVVWXINGJIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F6N3O3/c1-15-16(3-2-4-17(15)14-29-9-11-32-12-10-29)13-28-5-7-30(8-6-28)19(31)33-18(20(22,23)24)21(25,26)27/h2-4,18H,5-14H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 483.45 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 122529944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).