N-[2-[1-[4-[6-[(benzylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropoxy]propan-2-yl]-2,2-difluoroacetamide

C27H30F3N3O2 — CID 123789760

IUPACN-[2-[1-[4-[6-[(benzylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropoxy]propan-2-yl]-2,2-difluoroacetamide
SMILESCC(C)(NC(=O)C(F)F)OC(CCF)c1ccc(-c2ccc(CNCc3ccccc3)nc2)cc1
InChIInChI=1S/C27H30F3N3O2/c1-27(2,33-26(34)25(29)30)35-24(14-15-28)21-10-8-20(9-11-21)22-12-13-23(32-17-22)18-31-16-19-6-4-3-5-7-19/h3-13,17,24-25,31H,14-16,18H2,1-2H3,(H,33,34)
InChIKeyPHSWMSGFIXSDTE-UHFFFAOYSA-N
MW485.55 g/mol
LogP5.57
Rot. Bonds12

About N-[2-[1-[4-[6-[(benzylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropoxy]propan-2-yl]-2,2-difluoroacetamide

N-[2-[1-[4-[6-[(benzylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropoxy]propan-2-yl]-2,2-difluoroacetamide (PubChem CID 123789760) has the molecular formula C27H30F3N3O2 and a molecular weight of 485.55 g/mol. Its IUPAC name is N-[2-[1-[4-[6-[(benzylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropoxy]propan-2-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[2-[1-[4-[6-[(benzylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropoxy]propan-2-yl]-2,2-difluoroacetamide
PubChem CID123789760
Molecular FormulaC27H30F3N3O2
Molecular Weight485.55 g/mol
Exact Mass485.23
IUPAC NameN-[2-[1-[4-[6-[(benzylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropoxy]propan-2-yl]-2,2-difluoroacetamide
SMILESCC(C)(NC(=O)C(F)F)OC(CCF)c1ccc(-c2ccc(CNCc3ccccc3)nc2)cc1
InChIInChI=1S/C27H30F3N3O2/c1-27(2,33-26(34)25(29)30)35-24(14-15-28)21-10-8-20(9-11-21)22-12-13-23(32-17-22)18-31-16-19-6-4-3-5-7-19/h3-13,17,24-25,31H,14-16,18H2,1-2H3,(H,33,34)
InChIKeyPHSWMSGFIXSDTE-UHFFFAOYSA-N
XLogP5.57
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[4-[6-[(benzylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropoxy]propan-2-yl]-2,2-difluoroacetamide?
The IUPAC name of N-[2-[1-[4-[6-[(benzylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropoxy]propan-2-yl]-2,2-difluoroacetamide (CID 123789760) is N-[2-[1-[4-[6-[(benzylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropoxy]propan-2-yl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[2-[1-[4-[6-[(benzylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropoxy]propan-2-yl]-2,2-difluoroacetamide?
The canonical SMILES for N-[2-[1-[4-[6-[(benzylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropoxy]propan-2-yl]-2,2-difluoroacetamide is CC(C)(NC(=O)C(F)F)OC(CCF)c1ccc(-c2ccc(CNCc3ccccc3)nc2)cc1.
What is the InChIKey of N-[2-[1-[4-[6-[(benzylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropoxy]propan-2-yl]-2,2-difluoroacetamide?
The InChIKey is PHSWMSGFIXSDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O2/c1-27(2,33-26(34)25(29)30)35-24(14-15-28)21-10-8-20(9-11-21)22-12-13-23(32-17-22)18-31-16-19-6-4-3-5-7-19/h3-13,17,24-25,31H,14-16,18H2,1-2H3,(H,33,34).
What are the key properties of N-[2-[1-[4-[6-[(benzylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropoxy]propan-2-yl]-2,2-difluoroacetamide?
N-[2-[1-[4-[6-[(benzylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropoxy]propan-2-yl]-2,2-difluoroacetamide has a molecular weight of 485.55 g/mol, XLogP of 5.57, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[4-[6-[(benzylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropoxy]propan-2-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 123789760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).