2-amino-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C36H38F3N5O2 — CID 163572349

About 2-amino-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

2-amino-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 163572349) has the molecular formula C36H38F3N5O2 and a molecular weight of 629.73 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 163572349
• Molecular Formula: C36H38F3N5O2
• Molecular Weight: 629.73 g/mol
• Exact Mass: 629.30
• IUPAC Name: 2-amino-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• SMILES: Nc1ncc(-c2ccc(C(F)(F)F)cc2)cc1C(=O)N[C@H]1CCC[C@@H]1OCc1ccc(-c2ccc(CN3CCNCC3)cc2)cc1
• InChI: InChI=1S/C36H38F3N5O2/c37-36(38,39)30-14-12-28(13-15-30)29-20-31(34(40)42-21-29)35(45)43-32-2-1-3-33(32)46-23-25-6-10-27(11-7-25)26-8-4-24(5-9-26)22-44-18-16-41-17-19-44/h4-15,20-21,32-33,41H,1-3,16-19,22-23H2,(H2,40,42)(H,43,45)/t32-,33-/m0/s1
• InChIKey: GAMFQUFJKBNBOM-LQJZCPKCSA-N
• XLogP: 6.29
• TPSA: 92.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.73
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 163572349) is 2-amino-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Nc1ncc(-c2ccc(C(F)(F)F)cc2)cc1C(=O)N[C@H]1CCC[C@@H]1OCc1ccc(-c2ccc(CN3CCNCC3)cc2)cc1.

What is the InChIKey of 2-amino-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The InChIKey is GAMFQUFJKBNBOM-LQJZCPKCSA-N. The full InChI is InChI=1S/C36H38F3N5O2/c37-36(38,39)30-14-12-28(13-15-30)29-20-31(34(40)42-21-29)35(45)43-32-2-1-3-33(32)46-23-25-6-10-27(11-7-25)26-8-4-24(5-9-26)22-44-18-16-41-17-19-44/h4-15,20-21,32-33,41H,1-3,16-19,22-23H2,(H2,40,42)(H,43,45)/t32-,33-/m0/s1.

What are the key properties of 2-amino-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

2-amino-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 629.73 g/mol, XLogP of 6.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S,2S)-2-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 163572349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).