4-chloro-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one

C23H29ClF3N5O2S — CID 168963078

IUPAC4-chloro-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESCN(SN1CCC(n2ncc(NC[C@@H]3CCCOC3)c(Cl)c2=O)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H29ClF3N5O2S/c1-30(18-6-4-17(5-7-18)23(25,26)27)35-31-10-8-19(9-11-31)32-22(33)21(24)20(14-29-32)28-13-16-3-2-12-34-15-16/h4-7,14,16,19,28H,2-3,8-13,15H2,1H3/t16-/m0/s1
InChIKeyJNCLTVYFWXLTDP-INIZCTEOSA-N
MW532.03 g/mol
LogP5.09
Rot. Bonds7

About 4-chloro-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one

4-chloro-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one (PubChem CID 168963078) has the molecular formula C23H29ClF3N5O2S and a molecular weight of 532.03 g/mol. Its IUPAC name is 4-chloro-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
PubChem CID168963078
Molecular FormulaC23H29ClF3N5O2S
Molecular Weight532.03 g/mol
Exact Mass531.17
IUPAC Name4-chloro-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESCN(SN1CCC(n2ncc(NC[C@@H]3CCCOC3)c(Cl)c2=O)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H29ClF3N5O2S/c1-30(18-6-4-17(5-7-18)23(25,26)27)35-31-10-8-19(9-11-31)32-22(33)21(24)20(14-29-32)28-13-16-3-2-12-34-15-16/h4-7,14,16,19,28H,2-3,8-13,15H2,1H3/t16-/m0/s1
InChIKeyJNCLTVYFWXLTDP-INIZCTEOSA-N
XLogP5.09
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.03
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one (CID 168963078) is 4-chloro-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one is CN(SN1CCC(n2ncc(NC[C@@H]3CCCOC3)c(Cl)c2=O)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-chloro-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one?
The InChIKey is JNCLTVYFWXLTDP-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29ClF3N5O2S/c1-30(18-6-4-17(5-7-18)23(25,26)27)35-31-10-8-19(9-11-31)32-22(33)21(24)20(14-29-32)28-13-16-3-2-12-34-15-16/h4-7,14,16,19,28H,2-3,8-13,15H2,1H3/t16-/m0/s1.
What are the key properties of 4-chloro-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one?
4-chloro-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one has a molecular weight of 532.03 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 168963078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).