2,2,2-trifluoro-N-[2-[(4S,5S,8S,10R,12S,15S,16S,21S,24R,25S)-21-hydroxy-2,4,8,24-tetramethyl-11-oxa-6-azahexacyclo[13.11.0.03,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]ethyl]acetamide

C32H47F3N2O3 — CID 163959537

About 2,2,2-trifluoro-N-[2-[(4S,5S,8S,10R,12S,15S,16S,21S,24R,25S)-21-hydroxy-2,4,8,24-tetramethyl-11-oxa-6-azahexacyclo[13.11.0.03,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]ethyl]acetamide

2,2,2-trifluoro-N-[2-[(4S,5S,8S,10R,12S,15S,16S,21S,24R,25S)-21-hydroxy-2,4,8,24-tetramethyl-11-oxa-6-azahexacyclo[13.11.0.03,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]ethyl]acetamide (PubChem CID 163959537) has the molecular formula C32H47F3N2O3 and a molecular weight of 564.73 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[(4S,5S,8S,10R,12S,15S,16S,21S,24R,25S)-21-hydroxy-2,4,8,24-tetramethyl-11-oxa-6-azahexacyclo[13.11.0.03,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[2-[(4S,5S,8S,10R,12S,15S,16S,21S,24R,25S)-21-hydroxy-2,4,8,24-tetramethyl-11-oxa-6-azahexacyclo[13.11.0.03,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]ethyl]acetamide
• PubChem CID: 163959537
• Molecular Formula: C32H47F3N2O3
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.35
• IUPAC Name: 2,2,2-trifluoro-N-[2-[(4S,5S,8S,10R,12S,15S,16S,21S,24R,25S)-21-hydroxy-2,4,8,24-tetramethyl-11-oxa-6-azahexacyclo[13.11.0.03,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]ethyl]acetamide
• SMILES: CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@@H]2O[C@@H]3C[C@H](C)CN(CCNC(=O)C(F)(F)F)[C@H]3[C@@H](C)C12
• InChI: InChI=1S/C32H47F3N2O3/c1-17-13-27-29(37(16-17)12-11-36-30(39)32(33,34)35)19(3)28-18(2)24-15-25-23(22(24)7-8-26(28)40-27)6-5-20-14-21(38)9-10-31(20,25)4/h5,17,19,21-23,25-29,38H,6-16H2,1-4H3,(H,36,39)/t17-,19-,21-,22-,23-,25-,26-,27+,28?,29-,31-/m0/s1
• InChIKey: SGHFXXVPXXFNCQ-IIVJJKBRSA-N
• XLogP: 5.64
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[(4S,5S,8S,10R,12S,15S,16S,21S,24R,25S)-21-hydroxy-2,4,8,24-tetramethyl-11-oxa-6-azahexacyclo[13.11.0.03,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]ethyl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[2-[(4S,5S,8S,10R,12S,15S,16S,21S,24R,25S)-21-hydroxy-2,4,8,24-tetramethyl-11-oxa-6-azahexacyclo[13.11.0.03,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]ethyl]acetamide (CID 163959537) is 2,2,2-trifluoro-N-[2-[(4S,5S,8S,10R,12S,15S,16S,21S,24R,25S)-21-hydroxy-2,4,8,24-tetramethyl-11-oxa-6-azahexacyclo[13.11.0.03,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]ethyl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[2-[(4S,5S,8S,10R,12S,15S,16S,21S,24R,25S)-21-hydroxy-2,4,8,24-tetramethyl-11-oxa-6-azahexacyclo[13.11.0.03,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]ethyl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[2-[(4S,5S,8S,10R,12S,15S,16S,21S,24R,25S)-21-hydroxy-2,4,8,24-tetramethyl-11-oxa-6-azahexacyclo[13.11.0.03,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]ethyl]acetamide is CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@@H]2O[C@@H]3C[C@H](C)CN(CCNC(=O)C(F)(F)F)[C@H]3[C@@H](C)C12.

What is the InChIKey of 2,2,2-trifluoro-N-[2-[(4S,5S,8S,10R,12S,15S,16S,21S,24R,25S)-21-hydroxy-2,4,8,24-tetramethyl-11-oxa-6-azahexacyclo[13.11.0.03,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]ethyl]acetamide?

The InChIKey is SGHFXXVPXXFNCQ-IIVJJKBRSA-N. The full InChI is InChI=1S/C32H47F3N2O3/c1-17-13-27-29(37(16-17)12-11-36-30(39)32(33,34)35)19(3)28-18(2)24-15-25-23(22(24)7-8-26(28)40-27)6-5-20-14-21(38)9-10-31(20,25)4/h5,17,19,21-23,25-29,38H,6-16H2,1-4H3,(H,36,39)/t17-,19-,21-,22-,23-,25-,26-,27+,28?,29-,31-/m0/s1.

What are the key properties of 2,2,2-trifluoro-N-[2-[(4S,5S,8S,10R,12S,15S,16S,21S,24R,25S)-21-hydroxy-2,4,8,24-tetramethyl-11-oxa-6-azahexacyclo[13.11.0.03,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]ethyl]acetamide?

2,2,2-trifluoro-N-[2-[(4S,5S,8S,10R,12S,15S,16S,21S,24R,25S)-21-hydroxy-2,4,8,24-tetramethyl-11-oxa-6-azahexacyclo[13.11.0.03,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]ethyl]acetamide has a molecular weight of 564.73 g/mol, XLogP of 5.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[2-[(4S,5S,8S,10R,12S,15S,16S,21S,24R,25S)-21-hydroxy-2,4,8,24-tetramethyl-11-oxa-6-azahexacyclo[13.11.0.03,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]ethyl]acetamide is sourced from PubChem (CID 163959537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).