1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate

C22H27F8N3O2 — CID 122529948

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cccc1CN1CCC(F)(F)CC1
InChIInChI=1S/C22H27F8N3O2/c1-15-16(13-31-7-5-20(23,24)6-8-31)3-2-4-17(15)14-32-9-11-33(12-10-32)19(34)35-18(21(25,26)27)22(28,29)30/h2-4,18H,5-14H2,1H3
InChIKeyLHDSQYDTMMJIKU-UHFFFAOYSA-N
MW517.46 g/mol
LogP4.97
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate (PubChem CID 122529948) has the molecular formula C22H27F8N3O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate
PubChem CID122529948
Molecular FormulaC22H27F8N3O2
Molecular Weight517.46 g/mol
Exact Mass517.20
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cccc1CN1CCC(F)(F)CC1
InChIInChI=1S/C22H27F8N3O2/c1-15-16(13-31-7-5-20(23,24)6-8-31)3-2-4-17(15)14-32-9-11-33(12-10-32)19(34)35-18(21(25,26)27)22(28,29)30/h2-4,18H,5-14H2,1H3
InChIKeyLHDSQYDTMMJIKU-UHFFFAOYSA-N
XLogP4.97
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-(2-Naphthalenylmethyl)-1-piperazinecarboxylic acid ethyl ester
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tert-butyl (2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethylpiperidine-1-carboxylate
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Ethyl 4-(2,6-difluorobenzyl)-1-piperazinecarboxylate
CID 2055478
Methyl 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 3235365
ethyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 13560681
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

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate (CID 122529948) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate is Cc1c(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cccc1CN1CCC(F)(F)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate?
The InChIKey is LHDSQYDTMMJIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F8N3O2/c1-15-16(13-31-7-5-20(23,24)6-8-31)3-2-4-17(15)14-32-9-11-33(12-10-32)19(34)35-18(21(25,26)27)22(28,29)30/h2-4,18H,5-14H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 517.46 g/mol, XLogP of 4.97, 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-[[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 122529948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).