4-[2-(dimethylamino)-4-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide

C25H28FN5O — CID 92618065

IUPAC4-[2-(dimethylamino)-4-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
SMILESCN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@H]2CCCN(Cc3ccccc3F)C2)n1
InChIInChI=1S/C25H28FN5O/c1-30(2)25-28-14-21(17-9-11-18(12-10-17)24(27)32)23(29-25)20-7-5-13-31(16-20)15-19-6-3-4-8-22(19)26/h3-4,6,8-12,14,20H,5,7,13,15-16H2,1-2H3,(H2,27,32)/t20-/m0/s1
InChIKeyZAWDKBXCKRENPY-FQEVSTJZSA-N
MW433.53 g/mol
LogP3.83
Rot. Bonds6

About 4-[2-(dimethylamino)-4-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide

4-[2-(dimethylamino)-4-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide (PubChem CID 92618065) has the molecular formula C25H28FN5O and a molecular weight of 433.53 g/mol. Its IUPAC name is 4-[2-(dimethylamino)-4-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)-4-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
PubChem CID92618065
Molecular FormulaC25H28FN5O
Molecular Weight433.53 g/mol
Exact Mass433.23
IUPAC Name4-[2-(dimethylamino)-4-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
SMILESCN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@H]2CCCN(Cc3ccccc3F)C2)n1
InChIInChI=1S/C25H28FN5O/c1-30(2)25-28-14-21(17-9-11-18(12-10-17)24(27)32)23(29-25)20-7-5-13-31(16-20)15-19-6-3-4-8-22(19)26/h3-4,6,8-12,14,20H,5,7,13,15-16H2,1-2H3,(H2,27,32)/t20-/m0/s1
InChIKeyZAWDKBXCKRENPY-FQEVSTJZSA-N
XLogP3.83
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(dimethylamino)-4-[(2R)-1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]pyrimidin-5-yl]benzamide
CID 92616642
4-[2-(dimethylamino)-4-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 92618063
4-[4-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
CID 92617488
4-[4-[1-(2-cyclopentylacetyl)piperidin-3-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
CID 110266504
4-[4-[(2S)-1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
CID 92616635
1-[(3R)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92618082
4-[2-amino-4-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 110248773
4-[2-amino-4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 110248794
4-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-(2-fluorophenyl)-N,N-dimethylpyrimidin-2-amine
CID 95836596
2-[3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 110266436
4-[2-(dimethylamino)-4-[(2R)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]pyrimidin-5-yl]benzamide
CID 92616119
cyclopentyl-[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110266500

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)-4-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide?
The IUPAC name of 4-[2-(dimethylamino)-4-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide (CID 92618065) is 4-[2-(dimethylamino)-4-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 4-[2-(dimethylamino)-4-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide?
The canonical SMILES for 4-[2-(dimethylamino)-4-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide is CN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@H]2CCCN(Cc3ccccc3F)C2)n1.
What is the InChIKey of 4-[2-(dimethylamino)-4-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide?
The InChIKey is ZAWDKBXCKRENPY-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28FN5O/c1-30(2)25-28-14-21(17-9-11-18(12-10-17)24(27)32)23(29-25)20-7-5-13-31(16-20)15-19-6-3-4-8-22(19)26/h3-4,6,8-12,14,20H,5,7,13,15-16H2,1-2H3,(H2,27,32)/t20-/m0/s1.
What are the key properties of 4-[2-(dimethylamino)-4-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide?
4-[2-(dimethylamino)-4-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide has a molecular weight of 433.53 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)-4-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 92618065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).