2-chloro-3,5-difluoro-N-[(1R)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide

C22H26ClF2N3O3S — CID 44564634

IUPAC2-chloro-3,5-difluoro-N-[(1R)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(c2ccccn2)([C@@H](C)NC(=O)c2cc(F)cc(F)c2Cl)CC1
InChIInChI=1S/C22H26ClF2N3O3S/c1-3-12-32(30,31)28-10-7-22(8-11-28,19-6-4-5-9-26-19)15(2)27-21(29)17-13-16(24)14-18(25)20(17)23/h4-6,9,13-15H,3,7-8,10-12H2,1-2H3,(H,27,29)/t15-/m1/s1
InChIKeyGVYNCFZOJJTICP-OAHLLOKOSA-N
MW485.98 g/mol
LogP3.91
Rot. Bonds7

About 2-chloro-3,5-difluoro-N-[(1R)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide

2-chloro-3,5-difluoro-N-[(1R)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide (PubChem CID 44564634) has the molecular formula C22H26ClF2N3O3S and a molecular weight of 485.98 g/mol. Its IUPAC name is 2-chloro-3,5-difluoro-N-[(1R)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-3,5-difluoro-N-[(1R)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide
PubChem CID44564634
Molecular FormulaC22H26ClF2N3O3S
Molecular Weight485.98 g/mol
Exact Mass485.14
IUPAC Name2-chloro-3,5-difluoro-N-[(1R)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(c2ccccn2)([C@@H](C)NC(=O)c2cc(F)cc(F)c2Cl)CC1
InChIInChI=1S/C22H26ClF2N3O3S/c1-3-12-32(30,31)28-10-7-22(8-11-28,19-6-4-5-9-26-19)15(2)27-21(29)17-13-16(24)14-18(25)20(17)23/h4-6,9,13-15H,3,7-8,10-12H2,1-2H3,(H,27,29)/t15-/m1/s1
InChIKeyGVYNCFZOJJTICP-OAHLLOKOSA-N
XLogP3.91
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,5-difluoro-N-[(1R)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide?
The IUPAC name of 2-chloro-3,5-difluoro-N-[(1R)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide (CID 44564634) is 2-chloro-3,5-difluoro-N-[(1R)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide.
What is the SMILES notation for 2-chloro-3,5-difluoro-N-[(1R)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide?
The canonical SMILES for 2-chloro-3,5-difluoro-N-[(1R)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide is CCCS(=O)(=O)N1CCC(c2ccccn2)([C@@H](C)NC(=O)c2cc(F)cc(F)c2Cl)CC1.
What is the InChIKey of 2-chloro-3,5-difluoro-N-[(1R)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide?
The InChIKey is GVYNCFZOJJTICP-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26ClF2N3O3S/c1-3-12-32(30,31)28-10-7-22(8-11-28,19-6-4-5-9-26-19)15(2)27-21(29)17-13-16(24)14-18(25)20(17)23/h4-6,9,13-15H,3,7-8,10-12H2,1-2H3,(H,27,29)/t15-/m1/s1.
What are the key properties of 2-chloro-3,5-difluoro-N-[(1R)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide?
2-chloro-3,5-difluoro-N-[(1R)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide has a molecular weight of 485.98 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,5-difluoro-N-[(1R)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide is sourced from PubChem (CID 44564634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).