4-chloro-5-[cyclohexylmethyl(methyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C18H20ClF3N4O — CID 25470822

IUPAC4-chloro-5-[cyclohexylmethyl(methyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCN(CC1CCCCC1)c1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl
InChIInChI=1S/C18H20ClF3N4O/c1-25(11-12-5-3-2-4-6-12)14-10-24-26(17(27)16(14)19)15-8-7-13(9-23-15)18(20,21)22/h7-10,12H,2-6,11H2,1H3
InChIKeyDDCTXALDAPKSOJ-UHFFFAOYSA-N
MW400.83 g/mol
LogP4.32
Rot. Bonds4

About 4-chloro-5-[cyclohexylmethyl(methyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-[cyclohexylmethyl(methyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 25470822) has the molecular formula C18H20ClF3N4O and a molecular weight of 400.83 g/mol. Its IUPAC name is 4-chloro-5-[cyclohexylmethyl(methyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[cyclohexylmethyl(methyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID25470822
Molecular FormulaC18H20ClF3N4O
Molecular Weight400.83 g/mol
Exact Mass400.13
IUPAC Name4-chloro-5-[cyclohexylmethyl(methyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCN(CC1CCCCC1)c1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl
InChIInChI=1S/C18H20ClF3N4O/c1-25(11-12-5-3-2-4-6-12)14-10-24-26(17(27)16(14)19)15-8-7-13(9-23-15)18(20,21)22/h7-10,12H,2-6,11H2,1H3
InChIKeyDDCTXALDAPKSOJ-UHFFFAOYSA-N
XLogP4.32
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[cyclohexylmethyl(methyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[cyclohexylmethyl(methyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 25470822) is 4-chloro-5-[cyclohexylmethyl(methyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[cyclohexylmethyl(methyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[cyclohexylmethyl(methyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is CN(CC1CCCCC1)c1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[cyclohexylmethyl(methyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is DDCTXALDAPKSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4O/c1-25(11-12-5-3-2-4-6-12)14-10-24-26(17(27)16(14)19)15-8-7-13(9-23-15)18(20,21)22/h7-10,12H,2-6,11H2,1H3.
What are the key properties of 4-chloro-5-[cyclohexylmethyl(methyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[cyclohexylmethyl(methyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 400.83 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[cyclohexylmethyl(methyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 25470822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).