4-(chloromethyl)-N-[4-methyl-3-[3-(oxetan-3-yl)phenyl]phenyl]-3-(trifluoromethyl)benzamide

C25H21ClF3NO2 — CID 118948699

IUPAC4-(chloromethyl)-N-[4-methyl-3-[3-(oxetan-3-yl)phenyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CCl)c(C(F)(F)F)c2)cc1-c1cccc(C2COC2)c1
InChIInChI=1S/C25H21ClF3NO2/c1-15-5-8-21(11-22(15)17-4-2-3-16(9-17)20-13-32-14-20)30-24(31)18-6-7-19(12-26)23(10-18)25(27,28)29/h2-11,20H,12-14H2,1H3,(H,30,31)
InChIKeyCJDOFLRYZHBZEX-UHFFFAOYSA-N
MW459.90 g/mol
LogP6.79
Rot. Bonds5

About 4-(chloromethyl)-N-[4-methyl-3-[3-(oxetan-3-yl)phenyl]phenyl]-3-(trifluoromethyl)benzamide

4-(chloromethyl)-N-[4-methyl-3-[3-(oxetan-3-yl)phenyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 118948699) has the molecular formula C25H21ClF3NO2 and a molecular weight of 459.90 g/mol. Its IUPAC name is 4-(chloromethyl)-N-[4-methyl-3-[3-(oxetan-3-yl)phenyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-[4-methyl-3-[3-(oxetan-3-yl)phenyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID118948699
Molecular FormulaC25H21ClF3NO2
Molecular Weight459.90 g/mol
Exact Mass459.12
IUPAC Name4-(chloromethyl)-N-[4-methyl-3-[3-(oxetan-3-yl)phenyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CCl)c(C(F)(F)F)c2)cc1-c1cccc(C2COC2)c1
InChIInChI=1S/C25H21ClF3NO2/c1-15-5-8-21(11-22(15)17-4-2-3-16(9-17)20-13-32-14-20)30-24(31)18-6-7-19(12-26)23(10-18)25(27,28)29/h2-11,20H,12-14H2,1H3,(H,30,31)
InChIKeyCJDOFLRYZHBZEX-UHFFFAOYSA-N
XLogP6.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.90
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[(dimethylamino)methyl]-N-(4-methyl-3-phthalazin-6-ylphenyl)-3-(trifluoromethyl)benzamide
CID 11719630
4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-pyridin-3-ylbenzamide
CID 70992760
3-(3-aminophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 69043668
4-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 118641910
N-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 11606245
2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[1-methyl-5-(oxetan-3-yl)-6-oxo-3-pyridinyl]phenyl]pyridine-4-carboxamide
CID 134609630
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-quinazolin-6-ylbenzamide
CID 11606053
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide
CID 71211094
N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-ethynyl-4-methylbenzamide
CID 86632313
4-(bromomethyl)-N-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)benzamide
CID 146622032
4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide
CID 44526072
N-[4-methyl-3-[8-(oxetan-3-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 118949141

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-[4-methyl-3-[3-(oxetan-3-yl)phenyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-(chloromethyl)-N-[4-methyl-3-[3-(oxetan-3-yl)phenyl]phenyl]-3-(trifluoromethyl)benzamide (CID 118948699) is 4-(chloromethyl)-N-[4-methyl-3-[3-(oxetan-3-yl)phenyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(chloromethyl)-N-[4-methyl-3-[3-(oxetan-3-yl)phenyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(chloromethyl)-N-[4-methyl-3-[3-(oxetan-3-yl)phenyl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CCl)c(C(F)(F)F)c2)cc1-c1cccc(C2COC2)c1.
What is the InChIKey of 4-(chloromethyl)-N-[4-methyl-3-[3-(oxetan-3-yl)phenyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is CJDOFLRYZHBZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3NO2/c1-15-5-8-21(11-22(15)17-4-2-3-16(9-17)20-13-32-14-20)30-24(31)18-6-7-19(12-26)23(10-18)25(27,28)29/h2-11,20H,12-14H2,1H3,(H,30,31).
What are the key properties of 4-(chloromethyl)-N-[4-methyl-3-[3-(oxetan-3-yl)phenyl]phenyl]-3-(trifluoromethyl)benzamide?
4-(chloromethyl)-N-[4-methyl-3-[3-(oxetan-3-yl)phenyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 459.90 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-[4-methyl-3-[3-(oxetan-3-yl)phenyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 118948699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).