N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide

C21H21ClF3N5O3S — CID 118715731

IUPACN-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)ncnc2s1)NO
InChIInChI=1S/C21H21ClF3N5O3S/c22-15-8-7-12(9-14(15)21(23,24)25)28-19-13-10-18(34-20(13)27-11-26-19)29-16(31)5-3-1-2-4-6-17(32)30-33/h7-11,33H,1-6H2,(H,29,31)(H,30,32)(H,26,27,28)
InChIKeyBXUIZRKTJJACRN-UHFFFAOYSA-N
MW515.95 g/mol
LogP5.89
Rot. Bonds10

About N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide

N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide (PubChem CID 118715731) has the molecular formula C21H21ClF3N5O3S and a molecular weight of 515.95 g/mol. Its IUPAC name is N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide
PubChem CID118715731
Molecular FormulaC21H21ClF3N5O3S
Molecular Weight515.95 g/mol
Exact Mass515.10
IUPAC NameN-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)ncnc2s1)NO
InChIInChI=1S/C21H21ClF3N5O3S/c22-15-8-7-12(9-14(15)21(23,24)25)28-19-13-10-18(34-20(13)27-11-26-19)29-16(31)5-3-1-2-4-6-17(32)30-33/h7-11,33H,1-6H2,(H,29,31)(H,30,32)(H,26,27,28)
InChIKeyBXUIZRKTJJACRN-UHFFFAOYSA-N
XLogP5.89
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.95
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide (CID 118715731) is N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide is O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)ncnc2s1)NO.
What is the InChIKey of N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide?
The InChIKey is BXUIZRKTJJACRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N5O3S/c22-15-8-7-12(9-14(15)21(23,24)25)28-19-13-10-18(34-20(13)27-11-26-19)29-16(31)5-3-1-2-4-6-17(32)30-33/h7-11,33H,1-6H2,(H,29,31)(H,30,32)(H,26,27,28).
What are the key properties of N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide?
N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide has a molecular weight of 515.95 g/mol, XLogP of 5.89, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 118715731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).