N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methyl-4-oxophthalazine-1-carboxamide

C18H14ClF3N4O2S — CID 4851947

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)NCCSc2ncc(C(F)(F)F)cc2Cl)c2ccccc2c1=O
InChIInChI=1S/C18H14ClF3N4O2S/c1-26-17(28)12-5-3-2-4-11(12)14(25-26)15(27)23-6-7-29-16-13(19)8-10(9-24-16)18(20,21)22/h2-5,8-9H,6-7H2,1H3,(H,23,27)
InChIKeyBPPUKGZFIGHAEV-UHFFFAOYSA-N
MW442.85 g/mol
LogP3.52
Rot. Bonds5

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methyl-4-oxophthalazine-1-carboxamide

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 4851947) has the molecular formula C18H14ClF3N4O2S and a molecular weight of 442.85 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID4851947
Molecular FormulaC18H14ClF3N4O2S
Molecular Weight442.85 g/mol
Exact Mass442.05
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)NCCSc2ncc(C(F)(F)F)cc2Cl)c2ccccc2c1=O
InChIInChI=1S/C18H14ClF3N4O2S/c1-26-17(28)12-5-3-2-4-11(12)14(25-26)15(27)23-6-7-29-16-13(19)8-10(9-24-16)18(20,21)22/h2-5,8-9H,6-7H2,1H3,(H,23,27)
InChIKeyBPPUKGZFIGHAEV-UHFFFAOYSA-N
XLogP3.52
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.85
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]thiophene-3-carboxamide
CID 24516606
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CID 24611053
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(3-methylphenoxy)propanamide
CID 16579332
4-(2-amino-2-oxoethoxy)-3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-methoxybenzamide
CID 24603721
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2418811
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 24611052
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methoxypropan-1-amine
CID 62578666
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]isoindole-1,3-dione
CID 8852189
3-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]phthalazine-1-carboxamide
CID 18075195
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24674364
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-ethoxypropan-1-amine
CID 62578478
3-(1,3-benzodioxol-5-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methyl-4-oxophthalazine-1-carboxamide (CID 4851947) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methyl-4-oxophthalazine-1-carboxamide is Cn1nc(C(=O)NCCSc2ncc(C(F)(F)F)cc2Cl)c2ccccc2c1=O.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is BPPUKGZFIGHAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O2S/c1-26-17(28)12-5-3-2-4-11(12)14(25-26)15(27)23-6-7-29-16-13(19)8-10(9-24-16)18(20,21)22/h2-5,8-9H,6-7H2,1H3,(H,23,27).
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 442.85 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 4851947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).