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

C25H25FN4O3 — CID 95806054

IUPACN-(2-fluorophenyl)-4-methyl-2-[(3S)-1-(2-phenoxyacetyl)piperidin-3-yl]pyrimidine-5-carboxamide
SMILESCc1nc([C@H]2CCCN(C(=O)COc3ccccc3)C2)ncc1C(=O)Nc1ccccc1F
InChIInChI=1S/C25H25FN4O3/c1-17-20(25(32)29-22-12-6-5-11-21(22)26)14-27-24(28-17)18-8-7-13-30(15-18)23(31)16-33-19-9-3-2-4-10-19/h2-6,9-12,14,18H,7-8,13,15-16H2,1H3,(H,29,32)/t18-/m0/s1
InChIKeyJLJOGPAUUQZZTA-SFHVURJKSA-N
MW448.50 g/mol
LogP3.96
Rot. Bonds6

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

N-(2-fluorophenyl)-4-methyl-2-[(3S)-1-(2-phenoxyacetyl)piperidin-3-yl]pyrimidine-5-carboxamide (PubChem CID 95806054) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-methyl-2-[(3S)-1-(2-phenoxyacetyl)piperidin-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-4-methyl-2-[(3S)-1-(2-phenoxyacetyl)piperidin-3-yl]pyrimidine-5-carboxamide
PubChem CID95806054
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC NameN-(2-fluorophenyl)-4-methyl-2-[(3S)-1-(2-phenoxyacetyl)piperidin-3-yl]pyrimidine-5-carboxamide
SMILESCc1nc([C@H]2CCCN(C(=O)COc3ccccc3)C2)ncc1C(=O)Nc1ccccc1F
InChIInChI=1S/C25H25FN4O3/c1-17-20(25(32)29-22-12-6-5-11-21(22)26)14-27-24(28-17)18-8-7-13-30(15-18)23(31)16-33-19-9-3-2-4-10-19/h2-6,9-12,14,18H,7-8,13,15-16H2,1H3,(H,29,32)/t18-/m0/s1
InChIKeyJLJOGPAUUQZZTA-SFHVURJKSA-N
XLogP3.96
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2-fluorophenyl)-4-methyl-2-[(3S)-1-(2-phenoxyacetyl)piperidin-3-yl]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-4-methyl-2-[(3S)-1-(2-phenoxyacetyl)piperidin-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-4-methyl-2-[(3S)-1-(2-phenoxyacetyl)piperidin-3-yl]pyrimidine-5-carboxamide (CID 95806054) is N-(2-fluorophenyl)-4-methyl-2-[(3S)-1-(2-phenoxyacetyl)piperidin-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-4-methyl-2-[(3S)-1-(2-phenoxyacetyl)piperidin-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-4-methyl-2-[(3S)-1-(2-phenoxyacetyl)piperidin-3-yl]pyrimidine-5-carboxamide is Cc1nc([C@H]2CCCN(C(=O)COc3ccccc3)C2)ncc1C(=O)Nc1ccccc1F.
What is the InChIKey of N-(2-fluorophenyl)-4-methyl-2-[(3S)-1-(2-phenoxyacetyl)piperidin-3-yl]pyrimidine-5-carboxamide?
The InChIKey is JLJOGPAUUQZZTA-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-17-20(25(32)29-22-12-6-5-11-21(22)26)14-27-24(28-17)18-8-7-13-30(15-18)23(31)16-33-19-9-3-2-4-10-19/h2-6,9-12,14,18H,7-8,13,15-16H2,1H3,(H,29,32)/t18-/m0/s1.
What are the key properties of N-(2-fluorophenyl)-4-methyl-2-[(3S)-1-(2-phenoxyacetyl)piperidin-3-yl]pyrimidine-5-carboxamide?
N-(2-fluorophenyl)-4-methyl-2-[(3S)-1-(2-phenoxyacetyl)piperidin-3-yl]pyrimidine-5-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-4-methyl-2-[(3S)-1-(2-phenoxyacetyl)piperidin-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 95806054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).