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

C28H32ClF5N4O3 — CID 129145821

IUPAC2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]piperidin-1-yl]pyridine-3-carboxamide
SMILESCN(C)C(=O)c1ccc(N2CCC(C3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)C(F)(F)F)CC3)CC2)nc1Cl
InChIInChI=1S/C28H32ClF5N4O3/c1-36(2)24(39)21-8-9-22(35-23(21)29)37-14-10-18(11-15-37)19-12-16-38(17-13-19)25(40)26(41,20-6-4-3-5-7-20)27(30,31)28(32,33)34/h3-9,18-19,41H,10-17H2,1-2H3/t26-/m1/s1
InChIKeyWNSGTDRUPSFMBZ-AREMUKBSSA-N
MW603.03 g/mol
LogP4.98
Rot. Bonds6

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

2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 129145821) has the molecular formula C28H32ClF5N4O3 and a molecular weight of 603.03 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]piperidin-1-yl]pyridine-3-carboxamide
PubChem CID129145821
Molecular FormulaC28H32ClF5N4O3
Molecular Weight603.03 g/mol
Exact Mass602.21
IUPAC Name2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]piperidin-1-yl]pyridine-3-carboxamide
SMILESCN(C)C(=O)c1ccc(N2CCC(C3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)C(F)(F)F)CC3)CC2)nc1Cl
InChIInChI=1S/C28H32ClF5N4O3/c1-36(2)24(39)21-8-9-22(35-23(21)29)37-14-10-18(11-15-37)19-12-16-38(17-13-19)25(40)26(41,20-6-4-3-5-7-20)27(30,31)28(32,33)34/h3-9,18-19,41H,10-17H2,1-2H3/t26-/m1/s1
InChIKeyWNSGTDRUPSFMBZ-AREMUKBSSA-N
XLogP4.98
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.03
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]piperidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]piperidin-1-yl]pyridine-3-carboxamide (CID 129145821) is 2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]piperidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]piperidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]piperidin-1-yl]pyridine-3-carboxamide is CN(C)C(=O)c1ccc(N2CCC(C3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)C(F)(F)F)CC3)CC2)nc1Cl.
What is the InChIKey of 2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]piperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is WNSGTDRUPSFMBZ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H32ClF5N4O3/c1-36(2)24(39)21-8-9-22(35-23(21)29)37-14-10-18(11-15-37)19-12-16-38(17-13-19)25(40)26(41,20-6-4-3-5-7-20)27(30,31)28(32,33)34/h3-9,18-19,41H,10-17H2,1-2H3/t26-/m1/s1.
What are the key properties of 2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]piperidin-1-yl]pyridine-3-carboxamide?
2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 603.03 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-6-[4-[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 129145821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).