1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C30H28F4N4O2 — CID 118355758

IUPAC1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)(CCC3CC3)c3ccccc3)ccc2F)c1
InChIInChI=1S/C30H28F4N4O2/c31-24-12-11-22(29(40,14-13-19-9-10-19)21-6-2-1-3-7-21)16-25(24)36-28(39)26-17-27(30(32,33)34)37-38(26)23-8-4-5-20(15-23)18-35/h1-8,11-12,15-17,19,40H,9-10,13-14,18,35H2,(H,36,39)
InChIKeyNIWMWYNGSALJGG-UHFFFAOYSA-N
MW552.57 g/mol
LogP6.17
Rot. Bonds9

About 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355758) has the molecular formula C30H28F4N4O2 and a molecular weight of 552.57 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355758
Molecular FormulaC30H28F4N4O2
Molecular Weight552.57 g/mol
Exact Mass552.21
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)(CCC3CC3)c3ccccc3)ccc2F)c1
InChIInChI=1S/C30H28F4N4O2/c31-24-12-11-22(29(40,14-13-19-9-10-19)21-6-2-1-3-7-21)16-25(24)36-28(39)26-17-27(30(32,33)34)37-38(26)23-8-4-5-20(15-23)18-35/h1-8,11-12,15-17,19,40H,9-10,13-14,18,35H2,(H,36,39)
InChIKeyNIWMWYNGSALJGG-UHFFFAOYSA-N
XLogP6.17
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.57
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355758) is 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)(CCC3CC3)c3ccccc3)ccc2F)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is NIWMWYNGSALJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N4O2/c31-24-12-11-22(29(40,14-13-19-9-10-19)21-6-2-1-3-7-21)16-25(24)36-28(39)26-17-27(30(32,33)34)37-38(26)23-8-4-5-20(15-23)18-35/h1-8,11-12,15-17,19,40H,9-10,13-14,18,35H2,(H,36,39).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 552.57 g/mol, XLogP of 6.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).