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

C22H28F7N3O2 — CID 122530020

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4-fluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(CN2CCC(F)CC2)cccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C22H28F7N3O2/c1-15-16(13-30-7-5-18(23)6-8-30)3-2-4-17(15)14-31-9-11-32(12-10-31)20(33)34-19(21(24,25)26)22(27,28)29/h2-4,18-19H,5-14H2,1H3
InChIKeyLDKLRLIRLLPUDQ-UHFFFAOYSA-N
MW499.47 g/mol
LogP4.68
Rot. Bonds5

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4-fluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate (PubChem CID 122530020) has the molecular formula C22H28F7N3O2 and a molecular weight of 499.47 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4-fluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4-fluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate
PubChem CID122530020
Molecular FormulaC22H28F7N3O2
Molecular Weight499.47 g/mol
Exact Mass499.21
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4-fluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(CN2CCC(F)CC2)cccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C22H28F7N3O2/c1-15-16(13-30-7-5-18(23)6-8-30)3-2-4-17(15)14-31-9-11-32(12-10-31)20(33)34-19(21(24,25)26)22(27,28)29/h2-4,18-19H,5-14H2,1H3
InChIKeyLDKLRLIRLLPUDQ-UHFFFAOYSA-N
XLogP4.68
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4-fluoropiperidin-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-fluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate (CID 122530020) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4-fluoropiperidin-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-fluoropiperidin-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-fluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate is Cc1c(CN2CCC(F)CC2)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-[[3-[(4-fluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate?
The InChIKey is LDKLRLIRLLPUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F7N3O2/c1-15-16(13-30-7-5-18(23)6-8-30)3-2-4-17(15)14-31-9-11-32(12-10-31)20(33)34-19(21(24,25)26)22(27,28)29/h2-4,18-19H,5-14H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4-fluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4-fluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 499.47 g/mol, XLogP of 4.68, 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-fluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 122530020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).