5-fluoro-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid

C30H30FN3O2 — CID 59178571

IUPAC5-fluoro-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid
SMILESC[C@@H](NCC1CCN(c2cc(F)cnc2C(=O)O)CC1c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C30H30FN3O2/c1-20(25-13-7-11-21-10-5-6-12-26(21)25)32-17-23-14-15-34(19-27(23)22-8-3-2-4-9-22)28-16-24(31)18-33-29(28)30(35)36/h2-13,16,18,20,23,27,32H,14-15,17,19H2,1H3,(H,35,36)/t20-,23?,27?/m1/s1
InChIKeySQHDQQXRVFOSFW-ZDCWCPCNSA-N
MW483.59 g/mol
LogP6.03
Rot. Bonds7

About 5-fluoro-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid

5-fluoro-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid (PubChem CID 59178571) has the molecular formula C30H30FN3O2 and a molecular weight of 483.59 g/mol. Its IUPAC name is 5-fluoro-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid
PubChem CID59178571
Molecular FormulaC30H30FN3O2
Molecular Weight483.59 g/mol
Exact Mass483.23
IUPAC Name5-fluoro-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid
SMILESC[C@@H](NCC1CCN(c2cc(F)cnc2C(=O)O)CC1c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C30H30FN3O2/c1-20(25-13-7-11-21-10-5-6-12-26(21)25)32-17-23-14-15-34(19-27(23)22-8-3-2-4-9-22)28-16-24(31)18-33-29(28)30(35)36/h2-13,16,18,20,23,27,32H,14-15,17,19H2,1H3,(H,35,36)/t20-,23?,27?/m1/s1
InChIKeySQHDQQXRVFOSFW-ZDCWCPCNSA-N
XLogP6.03
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-fluoro-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid (CID 59178571) is 5-fluoro-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-fluoro-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-fluoro-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid is C[C@@H](NCC1CCN(c2cc(F)cnc2C(=O)O)CC1c1ccccc1)c1cccc2ccccc12.
What is the InChIKey of 5-fluoro-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is SQHDQQXRVFOSFW-ZDCWCPCNSA-N. The full InChI is InChI=1S/C30H30FN3O2/c1-20(25-13-7-11-21-10-5-6-12-26(21)25)32-17-23-14-15-34(19-27(23)22-8-3-2-4-9-22)28-16-24(31)18-33-29(28)30(35)36/h2-13,16,18,20,23,27,32H,14-15,17,19H2,1H3,(H,35,36)/t20-,23?,27?/m1/s1.
What are the key properties of 5-fluoro-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid?
5-fluoro-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 483.59 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 59178571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).