N-(2-fluorophenyl)-4-methyl-2-[(2S)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]pyrimidine-5-carboxamide

C26H27FN4O2 — CID 129361176

IUPACN-(2-fluorophenyl)-4-methyl-2-[(2S)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]pyrimidine-5-carboxamide
SMILESCc1cccc(CC(=O)N2CCCC[C@H]2c2ncc(C(=O)Nc3ccccc3F)c(C)n2)c1
InChIInChI=1S/C26H27FN4O2/c1-17-8-7-9-19(14-17)15-24(32)31-13-6-5-12-23(31)25-28-16-20(18(2)29-25)26(33)30-22-11-4-3-10-21(22)27/h3-4,7-11,14,16,23H,5-6,12-13,15H2,1-2H3,(H,30,33)/t23-/m0/s1
InChIKeyWSQAPVVPIGEUEU-QHCPKHFHSA-N
MW446.53 g/mol
LogP4.78
Rot. Bonds5

About N-(2-fluorophenyl)-4-methyl-2-[(2S)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]pyrimidine-5-carboxamide

N-(2-fluorophenyl)-4-methyl-2-[(2S)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]pyrimidine-5-carboxamide (PubChem CID 129361176) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-methyl-2-[(2S)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-4-methyl-2-[(2S)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]pyrimidine-5-carboxamide
PubChem CID129361176
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC NameN-(2-fluorophenyl)-4-methyl-2-[(2S)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]pyrimidine-5-carboxamide
SMILESCc1cccc(CC(=O)N2CCCC[C@H]2c2ncc(C(=O)Nc3ccccc3F)c(C)n2)c1
InChIInChI=1S/C26H27FN4O2/c1-17-8-7-9-19(14-17)15-24(32)31-13-6-5-12-23(31)25-28-16-20(18(2)29-25)26(33)30-22-11-4-3-10-21(22)27/h3-4,7-11,14,16,23H,5-6,12-13,15H2,1-2H3,(H,30,33)/t23-/m0/s1
InChIKeyWSQAPVVPIGEUEU-QHCPKHFHSA-N
XLogP4.78
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 92637297
N-benzyl-4-methyl-2-[(2S)-1-(2-phenylacetyl)piperidin-2-yl]pyrimidine-5-carboxamide
CID 92639623
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
4-methyl-N-phenyl-2-[(2R)-1-(3-phenylpropanoyl)piperidin-2-yl]pyrimidine-5-carboxamide
CID 92637317
N-(2-methoxyphenyl)-4-methyl-2-[(2R)-1-(2-pyrrolidin-1-ylacetyl)piperidin-2-yl]pyrimidine-5-carboxamide
CID 92636526
N-(4-chlorophenyl)-4-methyl-2-[(2S)-1-(2-pyridin-4-ylacetyl)piperidin-2-yl]pyrimidine-5-carboxamide
CID 92636755
2-[(2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 92637229
2-[(2S)-1-(2-methoxyacetyl)piperidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 92637333
2-[1-(2-methoxyacetyl)piperidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 110247652
2-[1-(cyclobutanecarbonyl)piperidin-2-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 110249056
N-benzyl-2-[(2R)-1-(2-cyclopentylacetyl)piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 92639588

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-4-methyl-2-[(2S)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-4-methyl-2-[(2S)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]pyrimidine-5-carboxamide (CID 129361176) is N-(2-fluorophenyl)-4-methyl-2-[(2S)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-4-methyl-2-[(2S)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-4-methyl-2-[(2S)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]pyrimidine-5-carboxamide is Cc1cccc(CC(=O)N2CCCC[C@H]2c2ncc(C(=O)Nc3ccccc3F)c(C)n2)c1.
What is the InChIKey of N-(2-fluorophenyl)-4-methyl-2-[(2S)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]pyrimidine-5-carboxamide?
The InChIKey is WSQAPVVPIGEUEU-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-17-8-7-9-19(14-17)15-24(32)31-13-6-5-12-23(31)25-28-16-20(18(2)29-25)26(33)30-22-11-4-3-10-21(22)27/h3-4,7-11,14,16,23H,5-6,12-13,15H2,1-2H3,(H,30,33)/t23-/m0/s1.
What are the key properties of N-(2-fluorophenyl)-4-methyl-2-[(2S)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]pyrimidine-5-carboxamide?
N-(2-fluorophenyl)-4-methyl-2-[(2S)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]pyrimidine-5-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-4-methyl-2-[(2S)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 129361176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).