N-[(1S)-2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyethyl]benzamide

C17H18Cl3N3O2 — CID 7114834

IUPACN-[(1S)-2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyethyl]benzamide
SMILESCc1cc(O[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)nc(C(C)C)n1
InChIInChI=1S/C17H18Cl3N3O2/c1-10(2)14-21-11(3)9-13(22-14)25-16(17(18,19)20)23-15(24)12-7-5-4-6-8-12/h4-10,16H,1-3H3,(H,23,24)/t16-/m0/s1
InChIKeyIQGTZUIVCSPLPU-INIZCTEOSA-N
MW402.71 g/mol
LogP4.41
Rot. Bonds5

About N-[(1S)-2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyethyl]benzamide

N-[(1S)-2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyethyl]benzamide (PubChem CID 7114834) has the molecular formula C17H18Cl3N3O2 and a molecular weight of 402.71 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyethyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyethyl]benzamide
PubChem CID7114834
Molecular FormulaC17H18Cl3N3O2
Molecular Weight402.71 g/mol
Exact Mass401.05
IUPAC NameN-[(1S)-2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyethyl]benzamide
SMILESCc1cc(O[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)nc(C(C)C)n1
InChIInChI=1S/C17H18Cl3N3O2/c1-10(2)14-21-11(3)9-13(22-14)25-16(17(18,19)20)23-15(24)12-7-5-4-6-8-12/h4-10,16H,1-3H3,(H,23,24)/t16-/m0/s1
InChIKeyIQGTZUIVCSPLPU-INIZCTEOSA-N
XLogP4.41
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.71
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(2-amino-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]acetamide
CID 911242
N-[(1S)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide
CID 25286534
N-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide
CID 4215260
N-[(1S)-1-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide
CID 7537364
4-bromo-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide
CID 3092433
N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-methylbenzamide
CID 1345577
N-[1-(4-chloro-6-methylpyrimidin-2-yl)-2-phenylethyl]benzamide
CID 13114247
N-[(1R)-2,2-dichloro-1-[4-methyl-6-[(1S)-2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethoxy]pyrimidin-2-yl]sulfanylethyl]-2,2-dimethylpropanamide
CID 98175255
2-methyl-6-(1-phenylethoxy)pyridine-4-carboxylic acid
CID 113378245
N-[(1R)-1-(4-bromophenoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide
CID 1243183
5-methyl-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzoic acid
CID 61396308
CID 68891597
CID 68891597

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyethyl]benzamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyethyl]benzamide (CID 7114834) is N-[(1S)-2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyethyl]benzamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyethyl]benzamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyethyl]benzamide is Cc1cc(O[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)nc(C(C)C)n1.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyethyl]benzamide?
The InChIKey is IQGTZUIVCSPLPU-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18Cl3N3O2/c1-10(2)14-21-11(3)9-13(22-14)25-16(17(18,19)20)23-15(24)12-7-5-4-6-8-12/h4-10,16H,1-3H3,(H,23,24)/t16-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyethyl]benzamide?
N-[(1S)-2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyethyl]benzamide has a molecular weight of 402.71 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyethyl]benzamide is sourced from PubChem (CID 7114834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).