2-[[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methylamino]-N-(7-hydroxynaphthalen-1-yl)-N-methylpropanamide

C26H24FN5O2 — CID 18475862

IUPAC2-[[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methylamino]-N-(7-hydroxynaphthalen-1-yl)-N-methylpropanamide
SMILESCC(NCc1cncn1Cc1ccc(C#N)c(F)c1)C(=O)N(C)c1cccc2ccc(O)cc12
InChIInChI=1S/C26H24FN5O2/c1-17(26(34)31(2)25-5-3-4-19-8-9-22(33)11-23(19)25)30-14-21-13-29-16-32(21)15-18-6-7-20(12-28)24(27)10-18/h3-11,13,16-17,30,33H,14-15H2,1-2H3
InChIKeyCLNMQLJQPSFZJB-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.94
Rot. Bonds7

About 2-[[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methylamino]-N-(7-hydroxynaphthalen-1-yl)-N-methylpropanamide

2-[[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methylamino]-N-(7-hydroxynaphthalen-1-yl)-N-methylpropanamide (PubChem CID 18475862) has the molecular formula C26H24FN5O2 and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-[[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methylamino]-N-(7-hydroxynaphthalen-1-yl)-N-methylpropanamide.

Molecular Properties

Compound Name2-[[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methylamino]-N-(7-hydroxynaphthalen-1-yl)-N-methylpropanamide
PubChem CID18475862
Molecular FormulaC26H24FN5O2
Molecular Weight457.51 g/mol
Exact Mass457.19
IUPAC Name2-[[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methylamino]-N-(7-hydroxynaphthalen-1-yl)-N-methylpropanamide
SMILESCC(NCc1cncn1Cc1ccc(C#N)c(F)c1)C(=O)N(C)c1cccc2ccc(O)cc12
InChIInChI=1S/C26H24FN5O2/c1-17(26(34)31(2)25-5-3-4-19-8-9-22(33)11-23(19)25)30-14-21-13-29-16-32(21)15-18-6-7-20(12-28)24(27)10-18/h3-11,13,16-17,30,33H,14-15H2,1-2H3
InChIKeyCLNMQLJQPSFZJB-UHFFFAOYSA-N
XLogP3.94
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methylamino]-N-(7-hydroxynaphthalen-1-yl)-N-methylpropanamide?
The IUPAC name of 2-[[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methylamino]-N-(7-hydroxynaphthalen-1-yl)-N-methylpropanamide (CID 18475862) is 2-[[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methylamino]-N-(7-hydroxynaphthalen-1-yl)-N-methylpropanamide.
What is the SMILES notation for 2-[[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methylamino]-N-(7-hydroxynaphthalen-1-yl)-N-methylpropanamide?
The canonical SMILES for 2-[[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methylamino]-N-(7-hydroxynaphthalen-1-yl)-N-methylpropanamide is CC(NCc1cncn1Cc1ccc(C#N)c(F)c1)C(=O)N(C)c1cccc2ccc(O)cc12.
What is the InChIKey of 2-[[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methylamino]-N-(7-hydroxynaphthalen-1-yl)-N-methylpropanamide?
The InChIKey is CLNMQLJQPSFZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2/c1-17(26(34)31(2)25-5-3-4-19-8-9-22(33)11-23(19)25)30-14-21-13-29-16-32(21)15-18-6-7-20(12-28)24(27)10-18/h3-11,13,16-17,30,33H,14-15H2,1-2H3.
What are the key properties of 2-[[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methylamino]-N-(7-hydroxynaphthalen-1-yl)-N-methylpropanamide?
2-[[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methylamino]-N-(7-hydroxynaphthalen-1-yl)-N-methylpropanamide has a molecular weight of 457.51 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]methylamino]-N-(7-hydroxynaphthalen-1-yl)-N-methylpropanamide is sourced from PubChem (CID 18475862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).