4-[5-amino-3-[4-(trifluoromethyl)phenoxy]pentoxy]-2-chloro-N-hydroxythiophene-3-carboxamide;chloromethane

C18H21Cl2F3N2O4S — CID 142028129

IUPAC4-[5-amino-3-[4-(trifluoromethyl)phenoxy]pentoxy]-2-chloro-N-hydroxythiophene-3-carboxamide;chloromethane
SMILESCCl.NCCC(CCOc1csc(Cl)c1C(=O)NO)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H18ClF3N2O4S.CH3Cl/c18-15-14(16(24)23-25)13(9-28-15)26-8-6-12(5-7-22)27-11-3-1-10(2-4-11)17(19,20)21;1-2/h1-4,9,12,25H,5-8,22H2,(H,23,24);1H3
InChIKeyBSKXYNLMFVVBJI-UHFFFAOYSA-N
MW489.34 g/mol
LogP4.96
Rot. Bonds9

About 4-[5-amino-3-[4-(trifluoromethyl)phenoxy]pentoxy]-2-chloro-N-hydroxythiophene-3-carboxamide;chloromethane

4-[5-amino-3-[4-(trifluoromethyl)phenoxy]pentoxy]-2-chloro-N-hydroxythiophene-3-carboxamide;chloromethane (PubChem CID 142028129) has the molecular formula C18H21Cl2F3N2O4S and a molecular weight of 489.34 g/mol. Its IUPAC name is 4-[5-amino-3-[4-(trifluoromethyl)phenoxy]pentoxy]-2-chloro-N-hydroxythiophene-3-carboxamide;chloromethane.

Molecular Properties

Compound Name4-[5-amino-3-[4-(trifluoromethyl)phenoxy]pentoxy]-2-chloro-N-hydroxythiophene-3-carboxamide;chloromethane
PubChem CID142028129
Molecular FormulaC18H21Cl2F3N2O4S
Molecular Weight489.34 g/mol
Exact Mass488.06
IUPAC Name4-[5-amino-3-[4-(trifluoromethyl)phenoxy]pentoxy]-2-chloro-N-hydroxythiophene-3-carboxamide;chloromethane
SMILESCCl.NCCC(CCOc1csc(Cl)c1C(=O)NO)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H18ClF3N2O4S.CH3Cl/c18-15-14(16(24)23-25)13(9-28-15)26-8-6-12(5-7-22)27-11-3-1-10(2-4-11)17(19,20)21;1-2/h1-4,9,12,25H,5-8,22H2,(H,23,24);1H3
InChIKeyBSKXYNLMFVVBJI-UHFFFAOYSA-N
XLogP4.96
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.34
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylthiophene-3-carboxamide;chloromethane
CID 142028058
(3R)-N-methyl-3-[4-(trifluoromethyl)phenoxy]hexan-1-amine
CID 69455400
2-[4-(trifluoromethyl)phenoxy]pentanehydrazide
CID 83047631
N-hydroxy-4-[2-[[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]ethoxy]benzamide
CID 171777098
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CID 102301970
(2R)-N-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenoxy]propanamide
CID 7467575
2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid
CID 70629579
N-(4-aminobutan-2-yl)-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214020
2-(4-chlorophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]acetamide
CID 55803102
5-chloro-2-methoxy-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 55803100
[(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 13325088
4-amino-3-methoxy-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide;hydrochloride
CID 120589465

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-3-[4-(trifluoromethyl)phenoxy]pentoxy]-2-chloro-N-hydroxythiophene-3-carboxamide;chloromethane?
The IUPAC name of 4-[5-amino-3-[4-(trifluoromethyl)phenoxy]pentoxy]-2-chloro-N-hydroxythiophene-3-carboxamide;chloromethane (CID 142028129) is 4-[5-amino-3-[4-(trifluoromethyl)phenoxy]pentoxy]-2-chloro-N-hydroxythiophene-3-carboxamide;chloromethane.
What is the SMILES notation for 4-[5-amino-3-[4-(trifluoromethyl)phenoxy]pentoxy]-2-chloro-N-hydroxythiophene-3-carboxamide;chloromethane?
The canonical SMILES for 4-[5-amino-3-[4-(trifluoromethyl)phenoxy]pentoxy]-2-chloro-N-hydroxythiophene-3-carboxamide;chloromethane is CCl.NCCC(CCOc1csc(Cl)c1C(=O)NO)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[5-amino-3-[4-(trifluoromethyl)phenoxy]pentoxy]-2-chloro-N-hydroxythiophene-3-carboxamide;chloromethane?
The InChIKey is BSKXYNLMFVVBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N2O4S.CH3Cl/c18-15-14(16(24)23-25)13(9-28-15)26-8-6-12(5-7-22)27-11-3-1-10(2-4-11)17(19,20)21;1-2/h1-4,9,12,25H,5-8,22H2,(H,23,24);1H3.
What are the key properties of 4-[5-amino-3-[4-(trifluoromethyl)phenoxy]pentoxy]-2-chloro-N-hydroxythiophene-3-carboxamide;chloromethane?
4-[5-amino-3-[4-(trifluoromethyl)phenoxy]pentoxy]-2-chloro-N-hydroxythiophene-3-carboxamide;chloromethane has a molecular weight of 489.34 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-3-[4-(trifluoromethyl)phenoxy]pentoxy]-2-chloro-N-hydroxythiophene-3-carboxamide;chloromethane is sourced from PubChem (CID 142028129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).