(2,4-dichloro-5-fluorophenyl)-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methylamino]methanol

C22H23Cl2F2N5O3S — CID 163871871

IUPAC(2,4-dichloro-5-fluorophenyl)-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methylamino]methanol
SMILESCn1cnc(S(=O)(=O)N2CCC(CNC(O)c3cc(F)c(Cl)cc3Cl)(c3ncccc3F)CC2)c1
InChIInChI=1S/C22H23Cl2F2N5O3S/c1-30-11-19(29-13-30)35(33,34)31-7-4-22(5-8-31,20-17(25)3-2-6-27-20)12-28-21(32)14-9-18(26)16(24)10-15(14)23/h2-3,6,9-11,13,21,28,32H,4-5,7-8,12H2,1H3
InChIKeyPLMXXJJXLIXJCV-UHFFFAOYSA-N
MW546.43 g/mol
LogP3.40
Rot. Bonds7

About (2,4-dichloro-5-fluorophenyl)-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methylamino]methanol

(2,4-dichloro-5-fluorophenyl)-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methylamino]methanol (PubChem CID 163871871) has the molecular formula C22H23Cl2F2N5O3S and a molecular weight of 546.43 g/mol. Its IUPAC name is (2,4-dichloro-5-fluorophenyl)-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methylamino]methanol.

Molecular Properties

Compound Name(2,4-dichloro-5-fluorophenyl)-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methylamino]methanol
PubChem CID163871871
Molecular FormulaC22H23Cl2F2N5O3S
Molecular Weight546.43 g/mol
Exact Mass545.09
IUPAC Name(2,4-dichloro-5-fluorophenyl)-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methylamino]methanol
SMILESCn1cnc(S(=O)(=O)N2CCC(CNC(O)c3cc(F)c(Cl)cc3Cl)(c3ncccc3F)CC2)c1
InChIInChI=1S/C22H23Cl2F2N5O3S/c1-30-11-19(29-13-30)35(33,34)31-7-4-22(5-8-31,20-17(25)3-2-6-27-20)12-28-21(32)14-9-18(26)16(24)10-15(14)23/h2-3,6,9-11,13,21,28,32H,4-5,7-8,12H2,1H3
InChIKeyPLMXXJJXLIXJCV-UHFFFAOYSA-N
XLogP3.40
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.43
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichloro-5-fluorophenyl)-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methylamino]methanol?
The IUPAC name of (2,4-dichloro-5-fluorophenyl)-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methylamino]methanol (CID 163871871) is (2,4-dichloro-5-fluorophenyl)-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methylamino]methanol.
What is the SMILES notation for (2,4-dichloro-5-fluorophenyl)-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methylamino]methanol?
The canonical SMILES for (2,4-dichloro-5-fluorophenyl)-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methylamino]methanol is Cn1cnc(S(=O)(=O)N2CCC(CNC(O)c3cc(F)c(Cl)cc3Cl)(c3ncccc3F)CC2)c1.
What is the InChIKey of (2,4-dichloro-5-fluorophenyl)-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methylamino]methanol?
The InChIKey is PLMXXJJXLIXJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2F2N5O3S/c1-30-11-19(29-13-30)35(33,34)31-7-4-22(5-8-31,20-17(25)3-2-6-27-20)12-28-21(32)14-9-18(26)16(24)10-15(14)23/h2-3,6,9-11,13,21,28,32H,4-5,7-8,12H2,1H3.
What are the key properties of (2,4-dichloro-5-fluorophenyl)-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methylamino]methanol?
(2,4-dichloro-5-fluorophenyl)-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methylamino]methanol has a molecular weight of 546.43 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-5-fluorophenyl)-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methylamino]methanol is sourced from PubChem (CID 163871871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).