N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]benzamide

C27H24FN3O — CID 46886500

IUPACN-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]benzamide
SMILESC[C@H](Nc1cc(N(Cc2ccc(F)cc2)C(=O)c2ccccc2)ccn1)c1ccccc1
InChIInChI=1S/C27H24FN3O/c1-20(22-8-4-2-5-9-22)30-26-18-25(16-17-29-26)31(19-21-12-14-24(28)15-13-21)27(32)23-10-6-3-7-11-23/h2-18,20H,19H2,1H3,(H,29,30)/t20-/m0/s1
InChIKeyJLHIFVIPMABRDG-FQEVSTJZSA-N
MW425.51 g/mol
LogP6.24
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]benzamide

N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]benzamide (PubChem CID 46886500) has the molecular formula C27H24FN3O and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]benzamide
PubChem CID46886500
Molecular FormulaC27H24FN3O
Molecular Weight425.51 g/mol
Exact Mass425.19
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]benzamide
SMILESC[C@H](Nc1cc(N(Cc2ccc(F)cc2)C(=O)c2ccccc2)ccn1)c1ccccc1
InChIInChI=1S/C27H24FN3O/c1-20(22-8-4-2-5-9-22)30-26-18-25(16-17-29-26)31(19-21-12-14-24(28)15-13-21)27(32)23-10-6-3-7-11-23/h2-18,20H,19H2,1H3,(H,29,30)/t20-/m0/s1
InChIKeyJLHIFVIPMABRDG-FQEVSTJZSA-N
XLogP6.24
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]benzamide (CID 46886500) is N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]benzamide is C[C@H](Nc1cc(N(Cc2ccc(F)cc2)C(=O)c2ccccc2)ccn1)c1ccccc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]benzamide?
The InChIKey is JLHIFVIPMABRDG-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H24FN3O/c1-20(22-8-4-2-5-9-22)30-26-18-25(16-17-29-26)31(19-21-12-14-24(28)15-13-21)27(32)23-10-6-3-7-11-23/h2-18,20H,19H2,1H3,(H,29,30)/t20-/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]benzamide?
N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]benzamide has a molecular weight of 425.51 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]benzamide is sourced from PubChem (CID 46886500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).