1-[3-(aminomethyl)phenyl]-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C30H30F3N5O2 — CID 118355976

About 1-[3-(aminomethyl)phenyl]-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355976) has the molecular formula C30H30F3N5O2 and a molecular weight of 549.60 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(aminomethyl)phenyl]-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 118355976
• Molecular Formula: C30H30F3N5O2
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.24
• IUPAC Name: 1-[3-(aminomethyl)phenyl]-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CCCO3)c3ccccc3)c2)c1
• InChI: InChI=1S/C30H30F3N5O2/c31-30(32,33)27-17-26(38(37-27)24-12-4-7-20(15-24)18-34)29(39)36-23-11-5-10-22(16-23)28(21-8-2-1-3-9-21)35-19-25-13-6-14-40-25/h1-5,7-12,15-17,25,28,35H,6,13-14,18-19,34H2,(H,36,39)
• InChIKey: SIOCTSAXUSNOCO-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 94.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355976) is 1-[3-(aminomethyl)phenyl]-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CCCO3)c3ccccc3)c2)c1.

What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is SIOCTSAXUSNOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O2/c31-30(32,33)27-17-26(38(37-27)24-12-4-7-20(15-24)18-34)29(39)36-23-11-5-10-22(16-23)28(21-8-2-1-3-9-21)35-19-25-13-6-14-40-25/h1-5,7-12,15-17,25,28,35H,6,13-14,18-19,34H2,(H,36,39).

What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-[3-(aminomethyl)phenyl]-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 549.60 g/mol, XLogP of 5.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(aminomethyl)phenyl]-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).