N-benzyl-2-chloro-N-[3,3-dihydroxy-3-[4-(trifluoromethoxy)phenyl]propyl]acetamide

C19H19ClF3NO4 — CID 176712199

IUPACN-benzyl-2-chloro-N-[3,3-dihydroxy-3-[4-(trifluoromethoxy)phenyl]propyl]acetamide
SMILESO=C(CCl)N(CCC(O)(O)c1ccc(OC(F)(F)F)cc1)Cc1ccccc1
InChIInChI=1S/C19H19ClF3NO4/c20-12-17(25)24(13-14-4-2-1-3-5-14)11-10-18(26,27)15-6-8-16(9-7-15)28-19(21,22)23/h1-9,26-27H,10-13H2
InChIKeyYGKSARIVNMESCJ-UHFFFAOYSA-N
MW417.81 g/mol
LogP3.38
Rot. Bonds8

About N-benzyl-2-chloro-N-[3,3-dihydroxy-3-[4-(trifluoromethoxy)phenyl]propyl]acetamide

N-benzyl-2-chloro-N-[3,3-dihydroxy-3-[4-(trifluoromethoxy)phenyl]propyl]acetamide (PubChem CID 176712199) has the molecular formula C19H19ClF3NO4 and a molecular weight of 417.81 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-[3,3-dihydroxy-3-[4-(trifluoromethoxy)phenyl]propyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-[3,3-dihydroxy-3-[4-(trifluoromethoxy)phenyl]propyl]acetamide
PubChem CID176712199
Molecular FormulaC19H19ClF3NO4
Molecular Weight417.81 g/mol
Exact Mass417.10
IUPAC NameN-benzyl-2-chloro-N-[3,3-dihydroxy-3-[4-(trifluoromethoxy)phenyl]propyl]acetamide
SMILESO=C(CCl)N(CCC(O)(O)c1ccc(OC(F)(F)F)cc1)Cc1ccccc1
InChIInChI=1S/C19H19ClF3NO4/c20-12-17(25)24(13-14-4-2-1-3-5-14)11-10-18(26,27)15-6-8-16(9-7-15)28-19(21,22)23/h1-9,26-27H,10-13H2
InChIKeyYGKSARIVNMESCJ-UHFFFAOYSA-N
XLogP3.38
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.81
LogP ≤ 53.38
H-Bond Donors ≤ 52
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-benzyl-N-propyl-4-(trifluoromethoxy)benzamide
CID 71026261
N,N-dibenzyl-2-[4-(trifluoromethoxy)phenyl]benzamide
CID 10238595
2-[N-(2-chloroacetyl)-4-(trifluoromethoxy)anilino]acetic acid
CID 142764850
N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 52569662
3-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 56540431
2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid
CID 66774761
N-[(4-tert-butylphenyl)methyl]-2-chloro-N-(2-methoxyethyl)acetamide
CID 39418874
1-(2-phenylethyl)-4-(trifluoromethoxy)benzene
CID 91341581
3-[benzyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 24555949
benzyl 4-(trifluoromethoxy)benzoate
CID 138483399
N-benzyl-2-chloro-N-[(2S)-2-hydroxy-3-trityloxypropyl]acetamide
CID 54136714
N-benzyl-N-ethyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111599581

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-N-[3,3-dihydroxy-3-[4-(trifluoromethoxy)phenyl]propyl]acetamide?
The IUPAC name of N-benzyl-2-chloro-N-[3,3-dihydroxy-3-[4-(trifluoromethoxy)phenyl]propyl]acetamide (CID 176712199) is N-benzyl-2-chloro-N-[3,3-dihydroxy-3-[4-(trifluoromethoxy)phenyl]propyl]acetamide.
What is the SMILES notation for N-benzyl-2-chloro-N-[3,3-dihydroxy-3-[4-(trifluoromethoxy)phenyl]propyl]acetamide?
The canonical SMILES for N-benzyl-2-chloro-N-[3,3-dihydroxy-3-[4-(trifluoromethoxy)phenyl]propyl]acetamide is O=C(CCl)N(CCC(O)(O)c1ccc(OC(F)(F)F)cc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-chloro-N-[3,3-dihydroxy-3-[4-(trifluoromethoxy)phenyl]propyl]acetamide?
The InChIKey is YGKSARIVNMESCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3NO4/c20-12-17(25)24(13-14-4-2-1-3-5-14)11-10-18(26,27)15-6-8-16(9-7-15)28-19(21,22)23/h1-9,26-27H,10-13H2.
What are the key properties of N-benzyl-2-chloro-N-[3,3-dihydroxy-3-[4-(trifluoromethoxy)phenyl]propyl]acetamide?
N-benzyl-2-chloro-N-[3,3-dihydroxy-3-[4-(trifluoromethoxy)phenyl]propyl]acetamide has a molecular weight of 417.81 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-N-[3,3-dihydroxy-3-[4-(trifluoromethoxy)phenyl]propyl]acetamide is sourced from PubChem (CID 176712199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).