4-[[5-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylic acid

C18H24F4N4O2 — CID 146459086

IUPAC4-[[5-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CCN1Cc1cnc(C(F)(F)F)c(N2CCC(F)CC2)c1
InChIInChI=1S/C18H24F4N4O2/c1-12-10-26(17(27)28)7-6-25(12)11-13-8-15(16(23-9-13)18(20,21)22)24-4-2-14(19)3-5-24/h8-9,12,14H,2-7,10-11H2,1H3,(H,27,28)
InChIKeyHPKCGXDODVDERQ-UHFFFAOYSA-N
MW404.41 g/mol
LogP3.22
Rot. Bonds3

About 4-[[5-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylic acid

4-[[5-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 146459086) has the molecular formula C18H24F4N4O2 and a molecular weight of 404.41 g/mol. Its IUPAC name is 4-[[5-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylic acid
PubChem CID146459086
Molecular FormulaC18H24F4N4O2
Molecular Weight404.41 g/mol
Exact Mass404.18
IUPAC Name4-[[5-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CCN1Cc1cnc(C(F)(F)F)c(N2CCC(F)CC2)c1
InChIInChI=1S/C18H24F4N4O2/c1-12-10-26(17(27)28)7-6-25(12)11-13-8-15(16(23-9-13)18(20,21)22)24-4-2-14(19)3-5-24/h8-9,12,14H,2-7,10-11H2,1H3,(H,27,28)
InChIKeyHPKCGXDODVDERQ-UHFFFAOYSA-N
XLogP3.22
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[5-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

(3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylic acid
CID 135387986
4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylic acid
CID 146459037
tert-butyl (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylate;4-fluoropiperidine
CID 161372712
N-[1-[(3S)-4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 146517661
3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid
CID 174236619
(3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylic acid
CID 135387982
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
tert-butyl (3S)-4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 142482953
(4-benzyl-3-methylpiperazin-1-yl)-cyclobutylmethanone
CID 110657856
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[[5-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylic acid (CID 146459086) is 4-[[5-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[5-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[[5-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylic acid is CC1CN(C(=O)O)CCN1Cc1cnc(C(F)(F)F)c(N2CCC(F)CC2)c1.
What is the InChIKey of 4-[[5-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is HPKCGXDODVDERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F4N4O2/c1-12-10-26(17(27)28)7-6-25(12)11-13-8-15(16(23-9-13)18(20,21)22)24-4-2-14(19)3-5-24/h8-9,12,14H,2-7,10-11H2,1H3,(H,27,28).
What are the key properties of 4-[[5-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylic acid?
4-[[5-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 404.41 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146459086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).