4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethyl)anilino]cyclohexyl]-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one

C25H30ClF3N4O4S — CID 171823746

IUPAC4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethyl)anilino]cyclohexyl]-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@@H]2COCCS2(=O)=O)cnn1C1CCC(N(c2ccc(C(F)(F)F)cc2)C2CC2)CC1
InChIInChI=1S/C25H30ClF3N4O4S/c26-23-22(30-13-21-15-37-11-12-38(21,35)36)14-31-33(24(23)34)20-9-7-19(8-10-20)32(18-5-6-18)17-3-1-16(2-4-17)25(27,28)29/h1-4,14,18-21,30H,5-13,15H2/t19?,20?,21-/m1/s1
InChIKeyFKVPWYNNMBRSKQ-XVAXZDLZSA-N
MW575.05 g/mol
LogP4.29
Rot. Bonds7

About 4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethyl)anilino]cyclohexyl]-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one

4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethyl)anilino]cyclohexyl]-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one (PubChem CID 171823746) has the molecular formula C25H30ClF3N4O4S and a molecular weight of 575.05 g/mol. Its IUPAC name is 4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethyl)anilino]cyclohexyl]-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethyl)anilino]cyclohexyl]-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one
PubChem CID171823746
Molecular FormulaC25H30ClF3N4O4S
Molecular Weight575.05 g/mol
Exact Mass574.16
IUPAC Name4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethyl)anilino]cyclohexyl]-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@@H]2COCCS2(=O)=O)cnn1C1CCC(N(c2ccc(C(F)(F)F)cc2)C2CC2)CC1
InChIInChI=1S/C25H30ClF3N4O4S/c26-23-22(30-13-21-15-37-11-12-38(21,35)36)14-31-33(24(23)34)20-9-7-19(8-10-20)32(18-5-6-18)17-3-1-16(2-4-17)25(27,28)29/h1-4,14,18-21,30H,5-13,15H2/t19?,20?,21-/m1/s1
InChIKeyFKVPWYNNMBRSKQ-XVAXZDLZSA-N
XLogP4.29
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.05
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethyl)anilino]cyclohexyl]-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethyl)anilino]cyclohexyl]-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one (CID 171823746) is 4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethyl)anilino]cyclohexyl]-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethyl)anilino]cyclohexyl]-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethyl)anilino]cyclohexyl]-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one is O=c1c(Cl)c(NC[C@@H]2COCCS2(=O)=O)cnn1C1CCC(N(c2ccc(C(F)(F)F)cc2)C2CC2)CC1.
What is the InChIKey of 4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethyl)anilino]cyclohexyl]-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one?
The InChIKey is FKVPWYNNMBRSKQ-XVAXZDLZSA-N. The full InChI is InChI=1S/C25H30ClF3N4O4S/c26-23-22(30-13-21-15-37-11-12-38(21,35)36)14-31-33(24(23)34)20-9-7-19(8-10-20)32(18-5-6-18)17-3-1-16(2-4-17)25(27,28)29/h1-4,14,18-21,30H,5-13,15H2/t19?,20?,21-/m1/s1.
What are the key properties of 4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethyl)anilino]cyclohexyl]-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one?
4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethyl)anilino]cyclohexyl]-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one has a molecular weight of 575.05 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethyl)anilino]cyclohexyl]-5-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 171823746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).