N-(4-fluorophenyl)-2-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide

C26H29FN4O2 — CID 129361184

IUPACN-(4-fluorophenyl)-2-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
SMILESCOc1cc(C)ccc1CN1CCCC[C@H]1c1ncc(C(=O)Nc2ccc(F)cc2)c(C)n1
InChIInChI=1S/C26H29FN4O2/c1-17-7-8-19(24(14-17)33-3)16-31-13-5-4-6-23(31)25-28-15-22(18(2)29-25)26(32)30-21-11-9-20(27)10-12-21/h7-12,14-15,23H,4-6,13,16H2,1-3H3,(H,30,32)/t23-/m0/s1
InChIKeyXVYAGNZWTPVULG-QHCPKHFHSA-N
MW448.54 g/mol
LogP5.22
Rot. Bonds6

About N-(4-fluorophenyl)-2-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide

N-(4-fluorophenyl)-2-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide (PubChem CID 129361184) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
PubChem CID129361184
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC NameN-(4-fluorophenyl)-2-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
SMILESCOc1cc(C)ccc1CN1CCCC[C@H]1c1ncc(C(=O)Nc2ccc(F)cc2)c(C)n1
InChIInChI=1S/C26H29FN4O2/c1-17-7-8-19(24(14-17)33-3)16-31-13-5-4-6-23(31)25-28-15-22(18(2)29-25)26(32)30-21-11-9-20(27)10-12-21/h7-12,14-15,23H,4-6,13,16H2,1-3H3,(H,30,32)/t23-/m0/s1
InChIKeyXVYAGNZWTPVULG-QHCPKHFHSA-N
XLogP5.22
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-2-[1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 110247458
N-[(4-fluorophenyl)methyl]-2-[1-[(2-methoxyphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 110247738
2-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 110247632
N-(4-fluorophenyl)-2-[(2S)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 92637215
2-[1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-N-[(2-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 110247512
2-[(2S)-1-benzylpiperidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 92637314
2-[(2S)-1-(4-amino-4-oxobutanoyl)piperidin-2-yl]-N-(4-fluorophenyl)-4-methylpyrimidine-5-carboxamide
CID 92639759
N-[(4-fluorophenyl)methyl]-2-[(2S)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 92639751
N-[(4-fluorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 110247725
N-(2-fluorophenyl)-2-[1-[(2-methoxy-3-methylphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 110247689
2-[(2R)-1-[2-(3,4-dimethylphenyl)acetyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-4-methylpyrimidine-5-carboxamide
CID 92637216
2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 92637297

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-2-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide (CID 129361184) is N-(4-fluorophenyl)-2-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide is COc1cc(C)ccc1CN1CCCC[C@H]1c1ncc(C(=O)Nc2ccc(F)cc2)c(C)n1.
What is the InChIKey of N-(4-fluorophenyl)-2-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide?
The InChIKey is XVYAGNZWTPVULG-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-17-7-8-19(24(14-17)33-3)16-31-13-5-4-6-23(31)25-28-15-22(18(2)29-25)26(32)30-21-11-9-20(27)10-12-21/h7-12,14-15,23H,4-6,13,16H2,1-3H3,(H,30,32)/t23-/m0/s1.
What are the key properties of N-(4-fluorophenyl)-2-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide?
N-(4-fluorophenyl)-2-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 129361184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).