(2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxamide

C26H25F6N5O2 — CID 146756450

About (2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxamide

(2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 146756450) has the molecular formula C26H25F6N5O2 and a molecular weight of 553.51 g/mol. Its IUPAC name is (2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 146756450
• Molecular Formula: C26H25F6N5O2
• Molecular Weight: 553.51 g/mol
• Exact Mass: 553.19
• IUPAC Name: (2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxamide
• SMILES: Cc1nc(CNC(=O)[C@H]2CC3(c4ccccc4)NC2CC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n[nH]1
• InChI: InChI=1S/C26H25F6N5O2/c1-14-34-22(37-36-14)12-33-23(38)19-11-24(16-5-3-2-4-6-16)21(10-20(19)35-24)39-13-15-7-17(25(27,28)29)9-18(8-15)26(30,31)32/h2-9,19-21,35H,10-13H2,1H3,(H,33,38)(H,34,36,37)/t19-,20?,21?,24?/m0/s1
• InChIKey: ROMKGQVCNUDFLZ-ZXPQSTNOSA-N
• XLogP: 4.63
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.51
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of (2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 146756450) is (2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for (2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for (2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxamide is Cc1nc(CNC(=O)[C@H]2CC3(c4ccccc4)NC2CC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n[nH]1.

What is the InChIKey of (2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is ROMKGQVCNUDFLZ-ZXPQSTNOSA-N. The full InChI is InChI=1S/C26H25F6N5O2/c1-14-34-22(37-36-14)12-33-23(38)19-11-24(16-5-3-2-4-6-16)21(10-20(19)35-24)39-13-15-7-17(25(27,28)29)9-18(8-15)26(30,31)32/h2-9,19-21,35H,10-13H2,1H3,(H,33,38)(H,34,36,37)/t19-,20?,21?,24?/m0/s1.

What are the key properties of (2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxamide?

(2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 553.51 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 146756450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).