2-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-N-(4-fluorophenyl)acetamide

C23H23F2N5O — CID 95836792

IUPAC2-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESNc1ncc(-c2cccc(F)c2)c([C@@H]2CCCCN2CC(=O)Nc2ccc(F)cc2)n1
InChIInChI=1S/C23H23F2N5O/c24-16-7-9-18(10-8-16)28-21(31)14-30-11-2-1-6-20(30)22-19(13-27-23(26)29-22)15-4-3-5-17(25)12-15/h3-5,7-10,12-13,20H,1-2,6,11,14H2,(H,28,31)(H2,26,27,29)/t20-/m0/s1
InChIKeyQRZNDZWUZGTXMB-FQEVSTJZSA-N
MW423.47 g/mol
LogP4.17
Rot. Bonds5

About 2-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-N-(4-fluorophenyl)acetamide

2-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 95836792) has the molecular formula C23H23F2N5O and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID95836792
Molecular FormulaC23H23F2N5O
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name2-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESNc1ncc(-c2cccc(F)c2)c([C@@H]2CCCCN2CC(=O)Nc2ccc(F)cc2)n1
InChIInChI=1S/C23H23F2N5O/c24-16-7-9-18(10-8-16)28-21(31)14-30-11-2-1-6-20(30)22-19(13-27-23(26)29-22)15-4-3-5-17(25)12-15/h3-5,7-10,12-13,20H,1-2,6,11,14H2,(H,28,31)(H2,26,27,29)/t20-/m0/s1
InChIKeyQRZNDZWUZGTXMB-FQEVSTJZSA-N
XLogP4.17
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-N-(4-fluorophenyl)acetamide (CID 95836792) is 2-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-N-(4-fluorophenyl)acetamide is Nc1ncc(-c2cccc(F)c2)c([C@@H]2CCCCN2CC(=O)Nc2ccc(F)cc2)n1.
What is the InChIKey of 2-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is QRZNDZWUZGTXMB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23F2N5O/c24-16-7-9-18(10-8-16)28-21(31)14-30-11-2-1-6-20(30)22-19(13-27-23(26)29-22)15-4-3-5-17(25)12-15/h3-5,7-10,12-13,20H,1-2,6,11,14H2,(H,28,31)(H2,26,27,29)/t20-/m0/s1.
What are the key properties of 2-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-N-(4-fluorophenyl)acetamide?
2-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 423.47 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 95836792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).