N-benzyl-2-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide

C25H25FN4O3 — CID 92637069

IUPACN-benzyl-2-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
SMILESCc1nc([C@H]2CCCN2C(=O)COc2ccc(F)cc2)ncc1C(=O)NCc1ccccc1
InChIInChI=1S/C25H25FN4O3/c1-17-21(25(32)28-14-18-6-3-2-4-7-18)15-27-24(29-17)22-8-5-13-30(22)23(31)16-33-20-11-9-19(26)10-12-20/h2-4,6-7,9-12,15,22H,5,8,13-14,16H2,1H3,(H,28,32)/t22-/m1/s1
InChIKeyZKIYROVXGLHFBN-JOCHJYFZSA-N
MW448.50 g/mol
LogP3.60
Rot. Bonds7

About N-benzyl-2-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide

N-benzyl-2-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide (PubChem CID 92637069) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is N-benzyl-2-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
PubChem CID92637069
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC NameN-benzyl-2-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
SMILESCc1nc([C@H]2CCCN2C(=O)COc2ccc(F)cc2)ncc1C(=O)NCc1ccccc1
InChIInChI=1S/C25H25FN4O3/c1-17-21(25(32)28-14-18-6-3-2-4-7-18)15-27-24(29-17)22-8-5-13-30(22)23(31)16-33-20-11-9-19(26)10-12-20/h2-4,6-7,9-12,15,22H,5,8,13-14,16H2,1H3,(H,28,32)/t22-/m1/s1
InChIKeyZKIYROVXGLHFBN-JOCHJYFZSA-N
XLogP3.60
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-4-methyl-2-[(2S)-1-(2-phenylacetyl)piperidin-2-yl]pyrimidine-5-carboxamide
CID 92639623
2-[(2R)-1-(2-cyclopentylacetyl)piperidin-2-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 92639602
N-benzyl-2-[(2R)-1-(2-cyclopentylacetyl)piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 92639588
2-(4-fluorophenoxy)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110247587
2-[1-[(4-ethoxyphenyl)methyl]pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 110247487
2-(1-benzoylpiperidin-2-yl)-N-benzyl-4-methylpyrimidine-5-carboxamide
CID 110247749
N-benzyl-4-methyl-2-[(2S)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]piperidin-2-yl]pyrimidine-5-carboxamide
CID 92639580
N-benzyl-4-methyl-2-[(2R)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-2-yl]pyrimidine-5-carboxamide
CID 92639592
N-benzyl-4-methyl-2-[(2S)-1-[2-(2-propan-2-ylimidazol-1-yl)acetyl]pyrrolidin-2-yl]pyrimidine-5-carboxamide
CID 92637119
N-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(2-phenylacetyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 92636020
N-[(4-fluorophenyl)methyl]-4-methyl-2-[1-(pyridine-3-carbonyl)piperidin-2-yl]pyrimidine-5-carboxamide
CID 110249032
N-[(4-fluorophenyl)methyl]-4-methyl-2-[(2R)-1-(pyridine-3-carbonyl)piperidin-2-yl]pyrimidine-5-carboxamide
CID 92640294

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-2-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide (CID 92637069) is N-benzyl-2-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-2-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-2-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide is Cc1nc([C@H]2CCCN2C(=O)COc2ccc(F)cc2)ncc1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide?
The InChIKey is ZKIYROVXGLHFBN-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-17-21(25(32)28-14-18-6-3-2-4-7-18)15-27-24(29-17)22-8-5-13-30(22)23(31)16-33-20-11-9-19(26)10-12-20/h2-4,6-7,9-12,15,22H,5,8,13-14,16H2,1H3,(H,28,32)/t22-/m1/s1.
What are the key properties of N-benzyl-2-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide?
N-benzyl-2-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 92637069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).