2-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide

C26H29FN4O2 — CID 92639388

IUPAC2-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
SMILESCOc1cccc(CNC(=O)c2cnc([C@@H]3CCCN(Cc4ccc(F)cc4)C3)nc2C)c1
InChIInChI=1S/C26H29FN4O2/c1-18-24(26(32)29-14-20-5-3-7-23(13-20)33-2)15-28-25(30-18)21-6-4-12-31(17-21)16-19-8-10-22(27)11-9-19/h3,5,7-11,13,15,21H,4,6,12,14,16-17H2,1-2H3,(H,29,32)/t21-/m1/s1
InChIKeyRRYDXOLAAUKVAX-OAQYLSRUSA-N
MW448.54 g/mol
LogP4.24
Rot. Bonds7

About 2-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide

2-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide (PubChem CID 92639388) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
PubChem CID92639388
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name2-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
SMILESCOc1cccc(CNC(=O)c2cnc([C@@H]3CCCN(Cc4ccc(F)cc4)C3)nc2C)c1
InChIInChI=1S/C26H29FN4O2/c1-18-24(26(32)29-14-20-5-3-7-23(13-20)33-2)15-28-25(30-18)21-6-4-12-31(17-21)16-19-8-10-22(27)11-9-19/h3,5,7-11,13,15,21H,4,6,12,14,16-17H2,1-2H3,(H,29,32)/t21-/m1/s1
InChIKeyRRYDXOLAAUKVAX-OAQYLSRUSA-N
XLogP4.24
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methoxyphenyl)methyl]-2-[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
CID 129361149
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(pyridin-2-ylmethyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 110248020
2-[(3R)-1-(cyclopentanecarbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 92639401
2-[(3S)-1-benzoylpiperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 92639400
N-[(3-methoxyphenyl)methyl]-4-methyl-2-(1-pyrazin-2-ylpiperidin-3-yl)pyrimidine-5-carboxamide
CID 110249022
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 92637888
N-(4-fluorophenyl)-2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-methylpyrimidine-5-carboxamide
CID 110084861
3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-1,2-oxazole-5-carboxamide
CID 110229030
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3R)-pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 124960830
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3S)-pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 124960829
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-(2-methylpropanoyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 110084695

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide (CID 92639388) is 2-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide is COc1cccc(CNC(=O)c2cnc([C@@H]3CCCN(Cc4ccc(F)cc4)C3)nc2C)c1.
What is the InChIKey of 2-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide?
The InChIKey is RRYDXOLAAUKVAX-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-18-24(26(32)29-14-20-5-3-7-23(13-20)33-2)15-28-25(30-18)21-6-4-12-31(17-21)16-19-8-10-22(27)11-9-19/h3,5,7-11,13,15,21H,4,6,12,14,16-17H2,1-2H3,(H,29,32)/t21-/m1/s1.
What are the key properties of 2-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide?
2-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 92639388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).