2-chloro-N,N-dimethyl-6-[4-[[1-[3,3,4,4,4-pentafluoro-2-hydroxy-2-(3-methoxyphenyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide

C30H36ClF5N4O4 — CID 129197013

IUPAC2-chloro-N,N-dimethyl-6-[4-[[1-[3,3,4,4,4-pentafluoro-2-hydroxy-2-(3-methoxyphenyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESCOc1cccc(C(O)(C(=O)N2CCC(CC3CCN(c4ccc(C(=O)N(C)C)c(Cl)n4)CC3)CC2)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C30H36ClF5N4O4/c1-38(2)26(41)23-7-8-24(37-25(23)31)39-13-9-19(10-14-39)17-20-11-15-40(16-12-20)27(42)28(43,29(32,33)30(34,35)36)21-5-4-6-22(18-21)44-3/h4-8,18-20,43H,9-17H2,1-3H3
InChIKeyWQIZLKMTQMOVLJ-UHFFFAOYSA-N
MW647.09 g/mol
LogP5.38
Rot. Bonds8

About 2-chloro-N,N-dimethyl-6-[4-[[1-[3,3,4,4,4-pentafluoro-2-hydroxy-2-(3-methoxyphenyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide

2-chloro-N,N-dimethyl-6-[4-[[1-[3,3,4,4,4-pentafluoro-2-hydroxy-2-(3-methoxyphenyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 129197013) has the molecular formula C30H36ClF5N4O4 and a molecular weight of 647.09 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-6-[4-[[1-[3,3,4,4,4-pentafluoro-2-hydroxy-2-(3-methoxyphenyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-6-[4-[[1-[3,3,4,4,4-pentafluoro-2-hydroxy-2-(3-methoxyphenyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
PubChem CID129197013
Molecular FormulaC30H36ClF5N4O4
Molecular Weight647.09 g/mol
Exact Mass646.23
IUPAC Name2-chloro-N,N-dimethyl-6-[4-[[1-[3,3,4,4,4-pentafluoro-2-hydroxy-2-(3-methoxyphenyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESCOc1cccc(C(O)(C(=O)N2CCC(CC3CCN(c4ccc(C(=O)N(C)C)c(Cl)n4)CC3)CC2)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C30H36ClF5N4O4/c1-38(2)26(41)23-7-8-24(37-25(23)31)39-13-9-19(10-14-39)17-20-11-15-40(16-12-20)27(42)28(43,29(32,33)30(34,35)36)21-5-4-6-22(18-21)44-3/h4-8,18-20,43H,9-17H2,1-3H3
InChIKeyWQIZLKMTQMOVLJ-UHFFFAOYSA-N
XLogP5.38
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.09
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[[1-[3,3,4,4,4-pentafluoro-2-hydroxy-2-(3-methoxyphenyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[[1-[3,3,4,4,4-pentafluoro-2-hydroxy-2-(3-methoxyphenyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (CID 129197013) is 2-chloro-N,N-dimethyl-6-[4-[[1-[3,3,4,4,4-pentafluoro-2-hydroxy-2-(3-methoxyphenyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N,N-dimethyl-6-[4-[[1-[3,3,4,4,4-pentafluoro-2-hydroxy-2-(3-methoxyphenyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N,N-dimethyl-6-[4-[[1-[3,3,4,4,4-pentafluoro-2-hydroxy-2-(3-methoxyphenyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide is COc1cccc(C(O)(C(=O)N2CCC(CC3CCN(c4ccc(C(=O)N(C)C)c(Cl)n4)CC3)CC2)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N,N-dimethyl-6-[4-[[1-[3,3,4,4,4-pentafluoro-2-hydroxy-2-(3-methoxyphenyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is WQIZLKMTQMOVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClF5N4O4/c1-38(2)26(41)23-7-8-24(37-25(23)31)39-13-9-19(10-14-39)17-20-11-15-40(16-12-20)27(42)28(43,29(32,33)30(34,35)36)21-5-4-6-22(18-21)44-3/h4-8,18-20,43H,9-17H2,1-3H3.
What are the key properties of 2-chloro-N,N-dimethyl-6-[4-[[1-[3,3,4,4,4-pentafluoro-2-hydroxy-2-(3-methoxyphenyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?
2-chloro-N,N-dimethyl-6-[4-[[1-[3,3,4,4,4-pentafluoro-2-hydroxy-2-(3-methoxyphenyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 647.09 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-6-[4-[[1-[3,3,4,4,4-pentafluoro-2-hydroxy-2-(3-methoxyphenyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 129197013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).