5-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid

C28H30FN3O2 — CID 118302012

IUPAC5-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(N2CCC(CN[C@@H]3CC3c3ccccc3)(Cc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C28H30FN3O2/c29-22-8-6-20(7-9-22)17-28(19-31-26-16-24(26)21-4-2-1-3-5-21)12-14-32(15-13-28)23-10-11-25(27(33)34)30-18-23/h1-11,18,24,26,31H,12-17,19H2,(H,33,34)/t24?,26-/m1/s1
InChIKeyJTQLOLBCRLSAJV-JUERFOTFSA-N
MW459.57 g/mol
LogP4.89
Rot. Bonds8

About 5-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid

5-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid (PubChem CID 118302012) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is 5-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid
PubChem CID118302012
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC Name5-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(N2CCC(CN[C@@H]3CC3c3ccccc3)(Cc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C28H30FN3O2/c29-22-8-6-20(7-9-22)17-28(19-31-26-16-24(26)21-4-2-1-3-5-21)12-14-32(15-13-28)23-10-11-25(27(33)34)30-18-23/h1-11,18,24,26,31H,12-17,19H2,(H,33,34)/t24?,26-/m1/s1
InChIKeyJTQLOLBCRLSAJV-JUERFOTFSA-N
XLogP4.89
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid (CID 118302012) is 5-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid is O=C(O)c1ccc(N2CCC(CN[C@@H]3CC3c3ccccc3)(Cc3ccc(F)cc3)CC2)cn1.
What is the InChIKey of 5-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is JTQLOLBCRLSAJV-JUERFOTFSA-N. The full InChI is InChI=1S/C28H30FN3O2/c29-22-8-6-20(7-9-22)17-28(19-31-26-16-24(26)21-4-2-1-3-5-21)12-14-32(15-13-28)23-10-11-25(27(33)34)30-18-23/h1-11,18,24,26,31H,12-17,19H2,(H,33,34)/t24?,26-/m1/s1.
What are the key properties of 5-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid?
5-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 459.57 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 118302012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).