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

C21H27F6N3O2 — CID 122530016

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(CN2CCCC2)cccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C21H27F6N3O2/c1-15-16(13-28-7-2-3-8-28)5-4-6-17(15)14-29-9-11-30(12-10-29)19(31)32-18(20(22,23)24)21(25,26)27/h4-6,18H,2-3,7-14H2,1H3
InChIKeyYMWCRXNZLIANQW-UHFFFAOYSA-N
MW467.45 g/mol
LogP4.34
Rot. Bonds5

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 122530016) has the molecular formula C21H27F6N3O2 and a molecular weight of 467.45 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID122530016
Molecular FormulaC21H27F6N3O2
Molecular Weight467.45 g/mol
Exact Mass467.20
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(CN2CCCC2)cccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C21H27F6N3O2/c1-15-16(13-28-7-2-3-8-28)5-4-6-17(15)14-29-9-11-30(12-10-29)19(31)32-18(20(22,23)24)21(25,26)27/h4-6,18H,2-3,7-14H2,1H3
InChIKeyYMWCRXNZLIANQW-UHFFFAOYSA-N
XLogP4.34
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
CID 155699165
methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2R)-1-methylpyrrolidin-2-yl]methyl]carbamate
CID 155699169
Ethyl 4-(2,6-difluorobenzyl)-1-piperazinecarboxylate
CID 2055478
US10030020, Example 162
CID 132114524
US10030020, Example 163
CID 132114547
US10030020, Example 149
CID 132114549
US10030020, Example 147
CID 132114562
US10030020, Example 152
CID 132114588
US10030020, Example 148
CID 132114605
US10030020, Example 160
CID 132114666
US10030020, Example 177
CID 132114742
US10030020, Example 145
CID 132114768

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboxylate (CID 122530016) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(pyrrolidin-1-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-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboxylate is Cc1c(CN2CCCC2)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-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is YMWCRXNZLIANQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F6N3O2/c1-15-16(13-28-7-2-3-8-28)5-4-6-17(15)14-29-9-11-30(12-10-29)19(31)32-18(20(22,23)24)21(25,26)27/h4-6,18H,2-3,7-14H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 467.45 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 122530016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).