4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylic acid

C24H29F3N4O4 — CID 68862847

IUPAC4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylic acid
SMILESO=C(NCCO)c1cccc(-c2ccc(CN(CCC(F)(F)F)C3CCN(C(=O)O)CC3)cn2)c1
InChIInChI=1S/C24H29F3N4O4/c25-24(26,27)8-12-31(20-6-10-30(11-7-20)23(34)35)16-17-4-5-21(29-15-17)18-2-1-3-19(14-18)22(33)28-9-13-32/h1-5,14-15,20,32H,6-13,16H2,(H,28,33)(H,34,35)
InChIKeyRRYZHALXHGIWCU-UHFFFAOYSA-N
MW494.51 g/mol
LogP3.37
Rot. Bonds9

About 4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylic acid

4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylic acid (PubChem CID 68862847) has the molecular formula C24H29F3N4O4 and a molecular weight of 494.51 g/mol. Its IUPAC name is 4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylic acid
PubChem CID68862847
Molecular FormulaC24H29F3N4O4
Molecular Weight494.51 g/mol
Exact Mass494.21
IUPAC Name4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylic acid
SMILESO=C(NCCO)c1cccc(-c2ccc(CN(CCC(F)(F)F)C3CCN(C(=O)O)CC3)cn2)c1
InChIInChI=1S/C24H29F3N4O4/c25-24(26,27)8-12-31(20-6-10-30(11-7-20)23(34)35)16-17-4-5-21(29-15-17)18-2-1-3-19(14-18)22(33)28-9-13-32/h1-5,14-15,20,32H,6-13,16H2,(H,28,33)(H,34,35)
InChIKeyRRYZHALXHGIWCU-UHFFFAOYSA-N
XLogP3.37
TPSA106.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylic acid (CID 68862847) is 4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylic acid is O=C(NCCO)c1cccc(-c2ccc(CN(CCC(F)(F)F)C3CCN(C(=O)O)CC3)cn2)c1.
What is the InChIKey of 4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylic acid?
The InChIKey is RRYZHALXHGIWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O4/c25-24(26,27)8-12-31(20-6-10-30(11-7-20)23(34)35)16-17-4-5-21(29-15-17)18-2-1-3-19(14-18)22(33)28-9-13-32/h1-5,14-15,20,32H,6-13,16H2,(H,28,33)(H,34,35).
What are the key properties of 4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylic acid?
4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylic acid has a molecular weight of 494.51 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 68862847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).