2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide

C26H29ClF6N4O4 — CID 134437534

IUPAC2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESCN(C)C(=O)c1ccc(N2CCC(CCCNC(=O)C(O)(c3cccc(OC(F)(F)F)c3)C(F)(F)F)CC2)nc1Cl
InChIInChI=1S/C26H29ClF6N4O4/c1-36(2)22(38)19-8-9-20(35-21(19)27)37-13-10-16(11-14-37)5-4-12-34-23(39)24(40,25(28,29)30)17-6-3-7-18(15-17)41-26(31,32)33/h3,6-9,15-16,40H,4-5,10-14H2,1-2H3,(H,34,39)
InChIKeyLCTGNZQMWOHANP-UHFFFAOYSA-N
MW610.98 g/mol
LogP4.90
Rot. Bonds9

About 2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide

2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 134437534) has the molecular formula C26H29ClF6N4O4 and a molecular weight of 610.98 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide
PubChem CID134437534
Molecular FormulaC26H29ClF6N4O4
Molecular Weight610.98 g/mol
Exact Mass610.18
IUPAC Name2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESCN(C)C(=O)c1ccc(N2CCC(CCCNC(=O)C(O)(c3cccc(OC(F)(F)F)c3)C(F)(F)F)CC2)nc1Cl
InChIInChI=1S/C26H29ClF6N4O4/c1-36(2)22(38)19-8-9-20(35-21(19)27)37-13-10-16(11-14-37)5-4-12-34-23(39)24(40,25(28,29)30)17-6-3-7-18(15-17)41-26(31,32)33/h3,6-9,15-16,40H,4-5,10-14H2,1-2H3,(H,34,39)
InChIKeyLCTGNZQMWOHANP-UHFFFAOYSA-N
XLogP4.90
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.98
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide (CID 134437534) is 2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide is CN(C)C(=O)c1ccc(N2CCC(CCCNC(=O)C(O)(c3cccc(OC(F)(F)F)c3)C(F)(F)F)CC2)nc1Cl.
What is the InChIKey of 2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is LCTGNZQMWOHANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF6N4O4/c1-36(2)22(38)19-8-9-20(35-21(19)27)37-13-10-16(11-14-37)5-4-12-34-23(39)24(40,25(28,29)30)17-6-3-7-18(15-17)41-26(31,32)33/h3,6-9,15-16,40H,4-5,10-14H2,1-2H3,(H,34,39).
What are the key properties of 2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide?
2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 610.98 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134437534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).