N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypiperidin-2-yl]-6-oxopyrimidine-4-carboxamide

C26H29FN4O4 — CID 54677475

IUPACN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypiperidin-2-yl]-6-oxopyrimidine-4-carboxamide
SMILESCN1CC[C@@H](OCc2ccccc2)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C26H29FN4O4/c1-30-13-12-20(35-16-18-6-4-3-5-7-18)14-21(30)24-29-22(23(32)26(34)31(24)2)25(33)28-15-17-8-10-19(27)11-9-17/h3-11,20-21,32H,12-16H2,1-2H3,(H,28,33)/t20-,21+/m1/s1
InChIKeyOAVXOMFCJNTTRT-RTWAWAEBSA-N
MW480.54 g/mol
LogP2.91
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypiperidin-2-yl]-6-oxopyrimidine-4-carboxamide

N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypiperidin-2-yl]-6-oxopyrimidine-4-carboxamide (PubChem CID 54677475) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypiperidin-2-yl]-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypiperidin-2-yl]-6-oxopyrimidine-4-carboxamide
PubChem CID54677475
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC NameN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypiperidin-2-yl]-6-oxopyrimidine-4-carboxamide
SMILESCN1CC[C@@H](OCc2ccccc2)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C26H29FN4O4/c1-30-13-12-20(35-16-18-6-4-3-5-7-18)14-21(30)24-29-22(23(32)26(34)31(24)2)25(33)28-15-17-8-10-19(27)11-9-17/h3-11,20-21,32H,12-16H2,1-2H3,(H,28,33)/t20-,21+/m1/s1
InChIKeyOAVXOMFCJNTTRT-RTWAWAEBSA-N
XLogP2.91
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypiperidin-2-yl]-6-oxopyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypiperidin-2-yl]-6-oxopyrimidine-4-carboxamide (CID 54677475) is N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypiperidin-2-yl]-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypiperidin-2-yl]-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypiperidin-2-yl]-6-oxopyrimidine-4-carboxamide is CN1CC[C@@H](OCc2ccccc2)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypiperidin-2-yl]-6-oxopyrimidine-4-carboxamide?
The InChIKey is OAVXOMFCJNTTRT-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-30-13-12-20(35-16-18-6-4-3-5-7-18)14-21(30)24-29-22(23(32)26(34)31(24)2)25(33)28-15-17-8-10-19(27)11-9-17/h3-11,20-21,32H,12-16H2,1-2H3,(H,28,33)/t20-,21+/m1/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypiperidin-2-yl]-6-oxopyrimidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypiperidin-2-yl]-6-oxopyrimidine-4-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S,4R)-1-methyl-4-phenylmethoxypiperidin-2-yl]-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54677475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).