4-[[6-(3-fluorophenyl)-2-methyl-3-pyridinyl]methyl]-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperazine-1-carboxylic acid

C21H20F7N3O2 — CID 134536900

IUPAC4-[[6-(3-fluorophenyl)-2-methyl-3-pyridinyl]methyl]-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperazine-1-carboxylic acid
SMILESCc1nc(-c2cccc(F)c2)ccc1CN1CCN(C(=O)O)C(C(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C21H20F7N3O2/c1-12-14(5-6-16(29-12)13-3-2-4-15(22)9-13)10-30-7-8-31(19(32)33)17(11-30)18(20(23,24)25)21(26,27)28/h2-6,9,17-18H,7-8,10-11H2,1H3,(H,32,33)
InChIKeyHGWCDVYALXSART-UHFFFAOYSA-N
MW479.40 g/mol
LogP5.10
Rot. Bonds4

About 4-[[6-(3-fluorophenyl)-2-methyl-3-pyridinyl]methyl]-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperazine-1-carboxylic acid

4-[[6-(3-fluorophenyl)-2-methyl-3-pyridinyl]methyl]-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperazine-1-carboxylic acid (PubChem CID 134536900) has the molecular formula C21H20F7N3O2 and a molecular weight of 479.40 g/mol. Its IUPAC name is 4-[[6-(3-fluorophenyl)-2-methyl-3-pyridinyl]methyl]-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-(3-fluorophenyl)-2-methyl-3-pyridinyl]methyl]-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperazine-1-carboxylic acid
PubChem CID134536900
Molecular FormulaC21H20F7N3O2
Molecular Weight479.40 g/mol
Exact Mass479.14
IUPAC Name4-[[6-(3-fluorophenyl)-2-methyl-3-pyridinyl]methyl]-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperazine-1-carboxylic acid
SMILESCc1nc(-c2cccc(F)c2)ccc1CN1CCN(C(=O)O)C(C(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C21H20F7N3O2/c1-12-14(5-6-16(29-12)13-3-2-4-15(22)9-13)10-30-7-8-31(19(32)33)17(11-30)18(20(23,24)25)21(26,27)28/h2-6,9,17-18H,7-8,10-11H2,1H3,(H,32,33)
InChIKeyHGWCDVYALXSART-UHFFFAOYSA-N
XLogP5.10
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.40
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid;dihydrochloride
CID 175732865
ethyl 6-(3-fluorophenyl)-2-methylpyridine-3-carboxylate
CID 69039398
1-[3-amino-2-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 137471006
6-(3-fluorophenyl)pyridine-2-carboxylic acid
CID 24730139
2-(3-fluorophenyl)-5,6,7,8-tetrahydroquinoline-5-carboxylic acid
CID 22769043
3,6-bis(3-fluorophenyl)pyridine-2-carboxylic acid
CID 46313709
3-(1-ethyl-6-fluorobenzimidazol-2-yl)benzoic acid
CID 62924974
N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 67267093
2-[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]acetic acid
CID 135113599
N-[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(3-fluorophenyl)-N-methylpyridine-3-carboxamide
CID 23728731
2-tert-butyl-4-[[2-iodo-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 172812968
6-(3-fluorophenyl)-N-[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 67267267

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-fluorophenyl)-2-methyl-3-pyridinyl]methyl]-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-[[6-(3-fluorophenyl)-2-methyl-3-pyridinyl]methyl]-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperazine-1-carboxylic acid (CID 134536900) is 4-[[6-(3-fluorophenyl)-2-methyl-3-pyridinyl]methyl]-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[6-(3-fluorophenyl)-2-methyl-3-pyridinyl]methyl]-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[6-(3-fluorophenyl)-2-methyl-3-pyridinyl]methyl]-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperazine-1-carboxylic acid is Cc1nc(-c2cccc(F)c2)ccc1CN1CCN(C(=O)O)C(C(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 4-[[6-(3-fluorophenyl)-2-methyl-3-pyridinyl]methyl]-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperazine-1-carboxylic acid?
The InChIKey is HGWCDVYALXSART-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F7N3O2/c1-12-14(5-6-16(29-12)13-3-2-4-15(22)9-13)10-30-7-8-31(19(32)33)17(11-30)18(20(23,24)25)21(26,27)28/h2-6,9,17-18H,7-8,10-11H2,1H3,(H,32,33).
What are the key properties of 4-[[6-(3-fluorophenyl)-2-methyl-3-pyridinyl]methyl]-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperazine-1-carboxylic acid?
4-[[6-(3-fluorophenyl)-2-methyl-3-pyridinyl]methyl]-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperazine-1-carboxylic acid has a molecular weight of 479.40 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-fluorophenyl)-2-methyl-3-pyridinyl]methyl]-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 134536900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).