2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide

C28H34ClF3N4O4S — CID 129196798

IUPAC2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide
SMILESCOc1cccc([C@@](O)(C(=O)N2CCC(SC3CCN(c4ccc(C(=O)N(C)C)c(Cl)n4)CC3)CC2)C(F)(F)F)c1
InChIInChI=1S/C28H34ClF3N4O4S/c1-34(2)25(37)22-7-8-23(33-24(22)29)35-13-9-20(10-14-35)41-21-11-15-36(16-12-21)26(38)27(39,28(30,31)32)18-5-4-6-19(17-18)40-3/h4-8,17,20-21,39H,9-16H2,1-3H3/t27-/m1/s1
InChIKeyWYSXOLOILZBMHG-HHHXNRCGSA-N
MW615.12 g/mol
LogP4.59
Rot. Bonds7

About 2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide

2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide (PubChem CID 129196798) has the molecular formula C28H34ClF3N4O4S and a molecular weight of 615.12 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide
PubChem CID129196798
Molecular FormulaC28H34ClF3N4O4S
Molecular Weight615.12 g/mol
Exact Mass614.19
IUPAC Name2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide
SMILESCOc1cccc([C@@](O)(C(=O)N2CCC(SC3CCN(c4ccc(C(=O)N(C)C)c(Cl)n4)CC3)CC2)C(F)(F)F)c1
InChIInChI=1S/C28H34ClF3N4O4S/c1-34(2)25(37)22-7-8-23(33-24(22)29)35-13-9-20(10-14-35)41-21-11-15-36(16-12-21)26(38)27(39,28(30,31)32)18-5-4-6-19(17-18)40-3/h4-8,17,20-21,39H,9-16H2,1-3H3/t27-/m1/s1
InChIKeyWYSXOLOILZBMHG-HHHXNRCGSA-N
XLogP4.59
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.12
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide (CID 129196798) is 2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide is COc1cccc([C@@](O)(C(=O)N2CCC(SC3CCN(c4ccc(C(=O)N(C)C)c(Cl)n4)CC3)CC2)C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is WYSXOLOILZBMHG-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H34ClF3N4O4S/c1-34(2)25(37)22-7-8-23(33-24(22)29)35-13-9-20(10-14-35)41-21-11-15-36(16-12-21)26(38)27(39,28(30,31)32)18-5-4-6-19(17-18)40-3/h4-8,17,20-21,39H,9-16H2,1-3H3/t27-/m1/s1.
What are the key properties of 2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide?
2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 615.12 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 129196798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).