N-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-4-fluoronaphthalene-1-carboxamide

C27H20ClF5N2O3 — CID 22261516

IUPACN-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-4-fluoronaphthalene-1-carboxamide
SMILESO=C(NC(Cc1cccc(OC(F)(F)C(F)F)c1)C(O)c1ccc(Cl)nc1)c1ccc(F)c2ccccc12
InChIInChI=1S/C27H20ClF5N2O3/c28-23-11-8-16(14-34-23)24(36)22(13-15-4-3-5-17(12-15)38-27(32,33)26(30)31)35-25(37)20-9-10-21(29)19-7-2-1-6-18(19)20/h1-12,14,22,24,26,36H,13H2,(H,35,37)
InChIKeyDPALMIBNFWOSEW-UHFFFAOYSA-N
MW550.91 g/mol
LogP6.34
Rot. Bonds9

About N-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-4-fluoronaphthalene-1-carboxamide

N-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-4-fluoronaphthalene-1-carboxamide (PubChem CID 22261516) has the molecular formula C27H20ClF5N2O3 and a molecular weight of 550.91 g/mol. Its IUPAC name is N-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-4-fluoronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-4-fluoronaphthalene-1-carboxamide
PubChem CID22261516
Molecular FormulaC27H20ClF5N2O3
Molecular Weight550.91 g/mol
Exact Mass550.11
IUPAC NameN-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-4-fluoronaphthalene-1-carboxamide
SMILESO=C(NC(Cc1cccc(OC(F)(F)C(F)F)c1)C(O)c1ccc(Cl)nc1)c1ccc(F)c2ccccc12
InChIInChI=1S/C27H20ClF5N2O3/c28-23-11-8-16(14-34-23)24(36)22(13-15-4-3-5-17(12-15)38-27(32,33)26(30)31)35-25(37)20-9-10-21(29)19-7-2-1-6-18(19)20/h1-12,14,22,24,26,36H,13H2,(H,35,37)
InChIKeyDPALMIBNFWOSEW-UHFFFAOYSA-N
XLogP6.34
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.91
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-4-fluoronaphthalene-1-carboxamide?
The IUPAC name of N-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-4-fluoronaphthalene-1-carboxamide (CID 22261516) is N-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-4-fluoronaphthalene-1-carboxamide.
What is the SMILES notation for N-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-4-fluoronaphthalene-1-carboxamide?
The canonical SMILES for N-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-4-fluoronaphthalene-1-carboxamide is O=C(NC(Cc1cccc(OC(F)(F)C(F)F)c1)C(O)c1ccc(Cl)nc1)c1ccc(F)c2ccccc12.
What is the InChIKey of N-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-4-fluoronaphthalene-1-carboxamide?
The InChIKey is DPALMIBNFWOSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF5N2O3/c28-23-11-8-16(14-34-23)24(36)22(13-15-4-3-5-17(12-15)38-27(32,33)26(30)31)35-25(37)20-9-10-21(29)19-7-2-1-6-18(19)20/h1-12,14,22,24,26,36H,13H2,(H,35,37).
What are the key properties of N-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-4-fluoronaphthalene-1-carboxamide?
N-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-4-fluoronaphthalene-1-carboxamide has a molecular weight of 550.91 g/mol, XLogP of 6.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-4-fluoronaphthalene-1-carboxamide is sourced from PubChem (CID 22261516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).