N-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-methylpyrimidine-5-carboxamide

C22H27FN4O3 — CID 92639497

IUPACN-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-methylpyrimidine-5-carboxamide
SMILESCc1nc(C2CCN(C(=O)C(C)(C)O)CC2)ncc1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C22H27FN4O3/c1-14-18(20(28)25-12-15-4-6-17(23)7-5-15)13-24-19(26-14)16-8-10-27(11-9-16)21(29)22(2,3)30/h4-7,13,16,30H,8-12H2,1-3H3,(H,25,28)
InChIKeyGNFJCWRLQRCVHT-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.33
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-methylpyrimidine-5-carboxamide

N-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-methylpyrimidine-5-carboxamide (PubChem CID 92639497) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-methylpyrimidine-5-carboxamide
PubChem CID92639497
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-methylpyrimidine-5-carboxamide
SMILESCc1nc(C2CCN(C(=O)C(C)(C)O)CC2)ncc1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C22H27FN4O3/c1-14-18(20(28)25-12-15-4-6-17(23)7-5-15)13-24-19(26-14)16-8-10-27(11-9-16)21(29)22(2,3)30/h4-7,13,16,30H,8-12H2,1-3H3,(H,25,28)
InChIKeyGNFJCWRLQRCVHT-UHFFFAOYSA-N
XLogP2.33
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-methylpyrimidine-5-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-methylpyrimidine-5-carboxamide (CID 92639497) is N-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-methylpyrimidine-5-carboxamide is Cc1nc(C2CCN(C(=O)C(C)(C)O)CC2)ncc1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-methylpyrimidine-5-carboxamide?
The InChIKey is GNFJCWRLQRCVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-14-18(20(28)25-12-15-4-6-17(23)7-5-15)13-24-19(26-14)16-8-10-27(11-9-16)21(29)22(2,3)30/h4-7,13,16,30H,8-12H2,1-3H3,(H,25,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-methylpyrimidine-5-carboxamide?
N-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-methylpyrimidine-5-carboxamide has a molecular weight of 414.48 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 92639497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).