N-[4-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide

C21H21F3N2O3 — CID 98437481

About N-[4-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide

N-[4-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 98437481) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is N-[4-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
• PubChem CID: 98437481
• Molecular Formula: C21H21F3N2O3
• Molecular Weight: 406.40 g/mol
• Exact Mass: 406.15
• IUPAC Name: N-[4-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
• SMILES: O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F
• InChI: InChI=1S/C21H21F3N2O3/c22-21(23,24)16-11-15(25-20(28)18-2-1-7-29-18)5-6-17(16)26-19(27)10-14-9-12-3-4-13(14)8-12/h1-2,5-7,11-14H,3-4,8-10H2,(H,25,28)(H,26,27)/t12-,13-,14-/m0/s1
• InChIKey: BREYTMYVXXEAFI-IHRRRGAJSA-N
• XLogP: 5.32
• TPSA: 71.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.40
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?

The IUPAC name of N-[4-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 98437481) is N-[4-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide.

What is the SMILES notation for N-[4-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?

The canonical SMILES for N-[4-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide is O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F.

What is the InChIKey of N-[4-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?

The InChIKey is BREYTMYVXXEAFI-IHRRRGAJSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c22-21(23,24)16-11-15(25-20(28)18-2-1-7-29-18)5-6-17(16)26-19(27)10-14-9-12-3-4-13(14)8-12/h1-2,5-7,11-14H,3-4,8-10H2,(H,25,28)(H,26,27)/t12-,13-,14-/m0/s1.

What are the key properties of N-[4-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?

N-[4-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 406.40 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 98437481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).