N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide

C27H27FN4O — CID 163407728

IUPACN-[[4-(aminomethyl)-3-fluorophenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide
SMILESCc1cnn(Cc2ccc(Cc3cccc(C(=O)NCc4ccc(CN)c(F)c4)c3)cc2)c1
InChIInChI=1S/C27H27FN4O/c1-19-15-31-32(17-19)18-21-7-5-20(6-8-21)11-22-3-2-4-24(12-22)27(33)30-16-23-9-10-25(14-29)26(28)13-23/h2-10,12-13,15,17H,11,14,16,18,29H2,1H3,(H,30,33)
InChIKeyVJCTZPNRSNCKKP-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.36
Rot. Bonds8

About N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide

N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide (PubChem CID 163407728) has the molecular formula C27H27FN4O and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)-3-fluorophenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide
PubChem CID163407728
Molecular FormulaC27H27FN4O
Molecular Weight442.54 g/mol
Exact Mass442.22
IUPAC NameN-[[4-(aminomethyl)-3-fluorophenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide
SMILESCc1cnn(Cc2ccc(Cc3cccc(C(=O)NCc4ccc(CN)c(F)c4)c3)cc2)c1
InChIInChI=1S/C27H27FN4O/c1-19-15-31-32(17-19)18-21-7-5-20(6-8-21)11-22-3-2-4-24(12-22)27(33)30-16-23-9-10-25(14-29)26(28)13-23/h2-10,12-13,15,17H,11,14,16,18,29H2,1H3,(H,30,33)
InChIKeyVJCTZPNRSNCKKP-UHFFFAOYSA-N
XLogP4.36
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide?
The IUPAC name of N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide (CID 163407728) is N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide.
What is the SMILES notation for N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide?
The canonical SMILES for N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide is Cc1cnn(Cc2ccc(Cc3cccc(C(=O)NCc4ccc(CN)c(F)c4)c3)cc2)c1.
What is the InChIKey of N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide?
The InChIKey is VJCTZPNRSNCKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O/c1-19-15-31-32(17-19)18-21-7-5-20(6-8-21)11-22-3-2-4-24(12-22)27(33)30-16-23-9-10-25(14-29)26(28)13-23/h2-10,12-13,15,17H,11,14,16,18,29H2,1H3,(H,30,33).
What are the key properties of N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide?
N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide has a molecular weight of 442.54 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide is sourced from PubChem (CID 163407728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).