2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,4,4-tetrafluoro-2-hydroxy-2-phenylpentanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide

C29H35ClF4N4O3 — CID 129196821

IUPAC2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,4,4-tetrafluoro-2-hydroxy-2-phenylpentanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESCNC(=O)c1ccc(N2CCC(CC3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)C(C)(F)F)CC3)CC2)nc1Cl
InChIInChI=1S/C29H35ClF4N4O3/c1-27(31,32)29(33,34)28(41,21-6-4-3-5-7-21)26(40)38-16-12-20(13-17-38)18-19-10-14-37(15-11-19)23-9-8-22(24(30)36-23)25(39)35-2/h3-9,19-20,41H,10-18H2,1-2H3,(H,35,39)/t28-/m1/s1
InChIKeyYQDWLKYZUIVTNF-MUUNZHRXSA-N
MW599.07 g/mol
LogP5.12
Rot. Bonds8

About 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,4,4-tetrafluoro-2-hydroxy-2-phenylpentanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide

2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,4,4-tetrafluoro-2-hydroxy-2-phenylpentanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 129196821) has the molecular formula C29H35ClF4N4O3 and a molecular weight of 599.07 g/mol. Its IUPAC name is 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,4,4-tetrafluoro-2-hydroxy-2-phenylpentanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,4,4-tetrafluoro-2-hydroxy-2-phenylpentanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
PubChem CID129196821
Molecular FormulaC29H35ClF4N4O3
Molecular Weight599.07 g/mol
Exact Mass598.23
IUPAC Name2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,4,4-tetrafluoro-2-hydroxy-2-phenylpentanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESCNC(=O)c1ccc(N2CCC(CC3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)C(C)(F)F)CC3)CC2)nc1Cl
InChIInChI=1S/C29H35ClF4N4O3/c1-27(31,32)29(33,34)28(41,21-6-4-3-5-7-21)26(40)38-16-12-20(13-17-38)18-19-10-14-37(15-11-19)23-9-8-22(24(30)36-23)25(39)35-2/h3-9,19-20,41H,10-18H2,1-2H3,(H,35,39)/t28-/m1/s1
InChIKeyYQDWLKYZUIVTNF-MUUNZHRXSA-N
XLogP5.12
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.07
LogP ≤ 55.12
H-Bond Donors ≤ 52
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-methyl-6-[4-[[1-[(2R)-3,3,4,4-tetrafluoro-2-hydroxy-2-phenylpentanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,4,4-tetrafluoro-2-hydroxy-2-phenylpentanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (CID 129196821) is 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,4,4-tetrafluoro-2-hydroxy-2-phenylpentanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,4,4-tetrafluoro-2-hydroxy-2-phenylpentanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,4,4-tetrafluoro-2-hydroxy-2-phenylpentanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide is CNC(=O)c1ccc(N2CCC(CC3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)C(C)(F)F)CC3)CC2)nc1Cl.
What is the InChIKey of 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,4,4-tetrafluoro-2-hydroxy-2-phenylpentanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is YQDWLKYZUIVTNF-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H35ClF4N4O3/c1-27(31,32)29(33,34)28(41,21-6-4-3-5-7-21)26(40)38-16-12-20(13-17-38)18-19-10-14-37(15-11-19)23-9-8-22(24(30)36-23)25(39)35-2/h3-9,19-20,41H,10-18H2,1-2H3,(H,35,39)/t28-/m1/s1.
What are the key properties of 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,4,4-tetrafluoro-2-hydroxy-2-phenylpentanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?
2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,4,4-tetrafluoro-2-hydroxy-2-phenylpentanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 599.07 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,4,4-tetrafluoro-2-hydroxy-2-phenylpentanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 129196821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).