N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide

C25H25FN4O2S — CID 26208676

IUPACN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)cc2)n1
InChIInChI=1S/C25H25FN4O2S/c1-16-15-17(2)28-25(27-16)33-22-9-7-21(8-10-22)29-23(31)18-11-13-30(14-12-18)24(32)19-3-5-20(26)6-4-19/h3-10,15,18H,11-14H2,1-2H3,(H,29,31)
InChIKeyBBHXNDLJTKJWJC-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.87
Rot. Bonds5

About N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide

N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide (PubChem CID 26208676) has the molecular formula C25H25FN4O2S and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
PubChem CID26208676
Molecular FormulaC25H25FN4O2S
Molecular Weight464.57 g/mol
Exact Mass464.17
IUPAC NameN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)cc2)n1
InChIInChI=1S/C25H25FN4O2S/c1-16-15-17(2)28-25(27-16)33-22-9-7-21(8-10-22)29-23(31)18-11-13-30(14-12-18)24(32)19-3-5-20(26)6-4-19/h3-10,15,18H,11-14H2,1-2H3,(H,29,31)
InChIKeyBBHXNDLJTKJWJC-UHFFFAOYSA-N
XLogP4.87
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]cyclopropanecarboxamide
CID 15079946
1-(4-fluorobenzoyl)-N-(3-methylphenyl)piperidine-4-carboxamide
CID 801213
N-[3-(cyclopropanecarbonylamino)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 38324789
1-(3-aminobenzoyl)-N-(4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 119768112
1-(2H-benzotriazole-5-carbonyl)-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 99816380
1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 108741161
(2R)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-5-oxopyrrolidine-2-carboxamide
CID 124504924
1-(4-fluorobenzoyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)piperidine-4-carboxamide
CID 26956252
N-[4-(ethylsulfamoyl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 17224011
1-(1-benzoylpiperidin-4-yl)-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 42693290
N-(4-acetylphenyl)-1-(4-methylbenzoyl)piperidine-4-carboxamide
CID 113007858
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 17223995

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide?
The IUPAC name of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide (CID 26208676) is N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide?
The canonical SMILES for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide is Cc1cc(C)nc(Sc2ccc(NC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)cc2)n1.
What is the InChIKey of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide?
The InChIKey is BBHXNDLJTKJWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2S/c1-16-15-17(2)28-25(27-16)33-22-9-7-21(8-10-22)29-23(31)18-11-13-30(14-12-18)24(32)19-3-5-20(26)6-4-19/h3-10,15,18H,11-14H2,1-2H3,(H,29,31).
What are the key properties of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide?
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide is sourced from PubChem (CID 26208676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).