2-chloro-N-cyclopropyl-5-[1-[1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide

C24H14ClF16N5O2 — CID 129305995

IUPAC2-chloro-N-cyclopropyl-5-[1-[1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
SMILESCn1nc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3CC3)c2)cn1
InChIInChI=1S/C24H14ClF16N5O2/c1-45-17(46-8-10(7-42-46)9-2-5-13(25)12(6-9)15(47)43-11-3-4-11)14(18(26,27)28)16(44-45)48-24(40,41)22(35,36)20(31,32)19(29,30)21(33,34)23(37,38)39/h2,5-8,11H,3-4H2,1H3,(H,43,47)
InChIKeyMIXKLVMTYGIPOK-UHFFFAOYSA-N
MW743.83 g/mol
LogP7.91
Rot. Bonds10

About 2-chloro-N-cyclopropyl-5-[1-[1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide

2-chloro-N-cyclopropyl-5-[1-[1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide (PubChem CID 129305995) has the molecular formula C24H14ClF16N5O2 and a molecular weight of 743.83 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-5-[1-[1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-5-[1-[1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
PubChem CID129305995
Molecular FormulaC24H14ClF16N5O2
Molecular Weight743.83 g/mol
Exact Mass743.06
IUPAC Name2-chloro-N-cyclopropyl-5-[1-[1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
SMILESCn1nc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3CC3)c2)cn1
InChIInChI=1S/C24H14ClF16N5O2/c1-45-17(46-8-10(7-42-46)9-2-5-13(25)12(6-9)15(47)43-11-3-4-11)14(18(26,27)28)16(44-45)48-24(40,41)22(35,36)20(31,32)19(29,30)21(33,34)23(37,38)39/h2,5-8,11H,3-4H2,1H3,(H,43,47)
InChIKeyMIXKLVMTYGIPOK-UHFFFAOYSA-N
XLogP7.91
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.83
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-5-[1-[1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?
The IUPAC name of 2-chloro-N-cyclopropyl-5-[1-[1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide (CID 129305995) is 2-chloro-N-cyclopropyl-5-[1-[1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-5-[1-[1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?
The canonical SMILES for 2-chloro-N-cyclopropyl-5-[1-[1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide is Cn1nc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3CC3)c2)cn1.
What is the InChIKey of 2-chloro-N-cyclopropyl-5-[1-[1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?
The InChIKey is MIXKLVMTYGIPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF16N5O2/c1-45-17(46-8-10(7-42-46)9-2-5-13(25)12(6-9)15(47)43-11-3-4-11)14(18(26,27)28)16(44-45)48-24(40,41)22(35,36)20(31,32)19(29,30)21(33,34)23(37,38)39/h2,5-8,11H,3-4H2,1H3,(H,43,47).
What are the key properties of 2-chloro-N-cyclopropyl-5-[1-[1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?
2-chloro-N-cyclopropyl-5-[1-[1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide has a molecular weight of 743.83 g/mol, XLogP of 7.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-5-[1-[1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 129305995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).