2-chloro-5-[3,5-dioxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide

C21H24ClF3N4O5 — CID 10391442

IUPAC2-chloro-5-[3,5-dioxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide
SMILESO=C(NCC1(O)CCCCCC1)c1cc(-n2ncc(=O)n(CC(O)C(F)(F)F)c2=O)ccc1Cl
InChIInChI=1S/C21H24ClF3N4O5/c22-15-6-5-13(9-14(15)18(32)26-12-20(34)7-3-1-2-4-8-20)29-19(33)28(17(31)10-27-29)11-16(30)21(23,24)25/h5-6,9-10,16,30,34H,1-4,7-8,11-12H2,(H,26,32)
InChIKeyKJPZROKEPKPKNY-UHFFFAOYSA-N
MW504.89 g/mol
LogP1.79
Rot. Bonds6

About 2-chloro-5-[3,5-dioxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide

2-chloro-5-[3,5-dioxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide (PubChem CID 10391442) has the molecular formula C21H24ClF3N4O5 and a molecular weight of 504.89 g/mol. Its IUPAC name is 2-chloro-5-[3,5-dioxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[3,5-dioxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide
PubChem CID10391442
Molecular FormulaC21H24ClF3N4O5
Molecular Weight504.89 g/mol
Exact Mass504.14
IUPAC Name2-chloro-5-[3,5-dioxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide
SMILESO=C(NCC1(O)CCCCCC1)c1cc(-n2ncc(=O)n(CC(O)C(F)(F)F)c2=O)ccc1Cl
InChIInChI=1S/C21H24ClF3N4O5/c22-15-6-5-13(9-14(15)18(32)26-12-20(34)7-3-1-2-4-8-20)29-19(33)28(17(31)10-27-29)11-16(30)21(23,24)25/h5-6,9-10,16,30,34H,1-4,7-8,11-12H2,(H,26,32)
InChIKeyKJPZROKEPKPKNY-UHFFFAOYSA-N
XLogP1.79
TPSA126.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.89
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3,5-dioxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide?
The IUPAC name of 2-chloro-5-[3,5-dioxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide (CID 10391442) is 2-chloro-5-[3,5-dioxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide.
What is the SMILES notation for 2-chloro-5-[3,5-dioxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide?
The canonical SMILES for 2-chloro-5-[3,5-dioxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide is O=C(NCC1(O)CCCCCC1)c1cc(-n2ncc(=O)n(CC(O)C(F)(F)F)c2=O)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3,5-dioxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide?
The InChIKey is KJPZROKEPKPKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N4O5/c22-15-6-5-13(9-14(15)18(32)26-12-20(34)7-3-1-2-4-8-20)29-19(33)28(17(31)10-27-29)11-16(30)21(23,24)25/h5-6,9-10,16,30,34H,1-4,7-8,11-12H2,(H,26,32).
What are the key properties of 2-chloro-5-[3,5-dioxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide?
2-chloro-5-[3,5-dioxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide has a molecular weight of 504.89 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3,5-dioxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide is sourced from PubChem (CID 10391442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).