1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C27H27F3N6O — CID 126665540

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(CCC3CC3)n3ccnc3)c2)c1
InChIInChI=1S/C27H27F3N6O/c28-27(29,30)25-15-24(36(34-25)22-6-1-3-19(13-22)16-31)26(37)33-21-5-2-4-20(14-21)23(10-9-18-7-8-18)35-12-11-32-17-35/h1-6,11-15,17-18,23H,7-10,16,31H2,(H,33,37)
InChIKeyUPEDWOJFQGRWOZ-UHFFFAOYSA-N
MW508.55 g/mol
LogP5.58
Rot. Bonds9

About 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665540) has the molecular formula C27H27F3N6O and a molecular weight of 508.55 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126665540
Molecular FormulaC27H27F3N6O
Molecular Weight508.55 g/mol
Exact Mass508.22
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(CCC3CC3)n3ccnc3)c2)c1
InChIInChI=1S/C27H27F3N6O/c28-27(29,30)25-15-24(36(34-25)22-6-1-3-19(13-22)16-31)26(37)33-21-5-2-4-20(14-21)23(10-9-18-7-8-18)35-12-11-32-17-35/h1-6,11-15,17-18,23H,7-10,16,31H2,(H,33,37)
InChIKeyUPEDWOJFQGRWOZ-UHFFFAOYSA-N
XLogP5.58
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126665540) is 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(CCC3CC3)n3ccnc3)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is UPEDWOJFQGRWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O/c28-27(29,30)25-15-24(36(34-25)22-6-1-3-19(13-22)16-31)26(37)33-21-5-2-4-20(14-21)23(10-9-18-7-8-18)35-12-11-32-17-35/h1-6,11-15,17-18,23H,7-10,16,31H2,(H,33,37).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 508.55 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126665540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).