N-benzhydryl-3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide

C35H31ClFN5OS — CID 42765055

IUPACN-benzhydryl-3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)c1cccc(CSc2nc(Cl)cc(N3CCN(c4ccccc4F)CC3)n2)c1
InChIInChI=1S/C35H31ClFN5OS/c36-31-23-32(42-20-18-41(19-21-42)30-17-8-7-16-29(30)37)39-35(38-31)44-24-25-10-9-15-28(22-25)34(43)40-33(26-11-3-1-4-12-26)27-13-5-2-6-14-27/h1-17,22-23,33H,18-21,24H2,(H,40,43)
InChIKeyUITCCQCXGSSYSP-UHFFFAOYSA-N
MW624.19 g/mol
LogP7.41
Rot. Bonds9

About N-benzhydryl-3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide

N-benzhydryl-3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide (PubChem CID 42765055) has the molecular formula C35H31ClFN5OS and a molecular weight of 624.19 g/mol. Its IUPAC name is N-benzhydryl-3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-benzhydryl-3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
PubChem CID42765055
Molecular FormulaC35H31ClFN5OS
Molecular Weight624.19 g/mol
Exact Mass623.19
IUPAC NameN-benzhydryl-3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)c1cccc(CSc2nc(Cl)cc(N3CCN(c4ccccc4F)CC3)n2)c1
InChIInChI=1S/C35H31ClFN5OS/c36-31-23-32(42-20-18-41(19-21-42)30-17-8-7-16-29(30)37)39-35(38-31)44-24-25-10-9-15-28(22-25)34(43)40-33(26-11-3-1-4-12-26)27-13-5-2-6-14-27/h1-17,22-23,33H,18-21,24H2,(H,40,43)
InChIKeyUITCCQCXGSSYSP-UHFFFAOYSA-N
XLogP7.41
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.19
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-benzhydryl-3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide
CID 42765056
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide
CID 5136889
N-benzhydryl-2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 42763965
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 4559958
3-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
CID 5216562
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 3880542
3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42824905
4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxybenzamide
CID 4039308
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3623060
4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide
CID 3933447
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 42766259
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 3990500

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-benzhydryl-3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide (CID 42765055) is N-benzhydryl-3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-benzhydryl-3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-benzhydryl-3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide is O=C(NC(c1ccccc1)c1ccccc1)c1cccc(CSc2nc(Cl)cc(N3CCN(c4ccccc4F)CC3)n2)c1.
What is the InChIKey of N-benzhydryl-3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide?
The InChIKey is UITCCQCXGSSYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClFN5OS/c36-31-23-32(42-20-18-41(19-21-42)30-17-8-7-16-29(30)37)39-35(38-31)44-24-25-10-9-15-28(22-25)34(43)40-33(26-11-3-1-4-12-26)27-13-5-2-6-14-27/h1-17,22-23,33H,18-21,24H2,(H,40,43).
What are the key properties of N-benzhydryl-3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide?
N-benzhydryl-3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide has a molecular weight of 624.19 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 42765055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).