4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethoxy)anilino]cyclohexyl]-5-[[(3S,4R)-4-methyloxan-3-yl]methylamino]pyridazin-3-one

C27H34ClF3N4O3 — CID 170118973

IUPAC4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethoxy)anilino]cyclohexyl]-5-[[(3S,4R)-4-methyloxan-3-yl]methylamino]pyridazin-3-one
SMILESC[C@@H]1CCOC[C@@H]1CNc1cnn(C2CCC(N(c3ccc(OC(F)(F)F)cc3)C3CC3)CC2)c(=O)c1Cl
InChIInChI=1S/C27H34ClF3N4O3/c1-17-12-13-37-16-18(17)14-32-24-15-33-35(26(36)25(24)28)22-6-4-20(5-7-22)34(19-2-3-19)21-8-10-23(11-9-21)38-27(29,30)31/h8-11,15,17-20,22,32H,2-7,12-14,16H2,1H3/t17-,18+,20?,22?/m1/s1
InChIKeyXJIQQYLLIDBZHN-ROFGYTOFSA-N
MW555.04 g/mol
LogP6.03
Rot. Bonds8

About 4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethoxy)anilino]cyclohexyl]-5-[[(3S,4R)-4-methyloxan-3-yl]methylamino]pyridazin-3-one

4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethoxy)anilino]cyclohexyl]-5-[[(3S,4R)-4-methyloxan-3-yl]methylamino]pyridazin-3-one (PubChem CID 170118973) has the molecular formula C27H34ClF3N4O3 and a molecular weight of 555.04 g/mol. Its IUPAC name is 4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethoxy)anilino]cyclohexyl]-5-[[(3S,4R)-4-methyloxan-3-yl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethoxy)anilino]cyclohexyl]-5-[[(3S,4R)-4-methyloxan-3-yl]methylamino]pyridazin-3-one
PubChem CID170118973
Molecular FormulaC27H34ClF3N4O3
Molecular Weight555.04 g/mol
Exact Mass554.23
IUPAC Name4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethoxy)anilino]cyclohexyl]-5-[[(3S,4R)-4-methyloxan-3-yl]methylamino]pyridazin-3-one
SMILESC[C@@H]1CCOC[C@@H]1CNc1cnn(C2CCC(N(c3ccc(OC(F)(F)F)cc3)C3CC3)CC2)c(=O)c1Cl
InChIInChI=1S/C27H34ClF3N4O3/c1-17-12-13-37-16-18(17)14-32-24-15-33-35(26(36)25(24)28)22-6-4-20(5-7-22)34(19-2-3-19)21-8-10-23(11-9-21)38-27(29,30)31/h8-11,15,17-20,22,32H,2-7,12-14,16H2,1H3/t17-,18+,20?,22?/m1/s1
InChIKeyXJIQQYLLIDBZHN-ROFGYTOFSA-N
XLogP6.03
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.04
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethoxy)anilino]cyclohexyl]-5-[[(3S,4R)-4-methyloxan-3-yl]methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethoxy)anilino]cyclohexyl]-5-[[(3S,4R)-4-methyloxan-3-yl]methylamino]pyridazin-3-one (CID 170118973) is 4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethoxy)anilino]cyclohexyl]-5-[[(3S,4R)-4-methyloxan-3-yl]methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethoxy)anilino]cyclohexyl]-5-[[(3S,4R)-4-methyloxan-3-yl]methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethoxy)anilino]cyclohexyl]-5-[[(3S,4R)-4-methyloxan-3-yl]methylamino]pyridazin-3-one is C[C@@H]1CCOC[C@@H]1CNc1cnn(C2CCC(N(c3ccc(OC(F)(F)F)cc3)C3CC3)CC2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethoxy)anilino]cyclohexyl]-5-[[(3S,4R)-4-methyloxan-3-yl]methylamino]pyridazin-3-one?
The InChIKey is XJIQQYLLIDBZHN-ROFGYTOFSA-N. The full InChI is InChI=1S/C27H34ClF3N4O3/c1-17-12-13-37-16-18(17)14-32-24-15-33-35(26(36)25(24)28)22-6-4-20(5-7-22)34(19-2-3-19)21-8-10-23(11-9-21)38-27(29,30)31/h8-11,15,17-20,22,32H,2-7,12-14,16H2,1H3/t17-,18+,20?,22?/m1/s1.
What are the key properties of 4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethoxy)anilino]cyclohexyl]-5-[[(3S,4R)-4-methyloxan-3-yl]methylamino]pyridazin-3-one?
4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethoxy)anilino]cyclohexyl]-5-[[(3S,4R)-4-methyloxan-3-yl]methylamino]pyridazin-3-one has a molecular weight of 555.04 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethoxy)anilino]cyclohexyl]-5-[[(3S,4R)-4-methyloxan-3-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 170118973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).