N-[(4R,7R,8S)-5-(cyclohexanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3,3,3-trifluoropropanamide

C27H38F3N3O5 — CID 134829419

About N-[(4R,7R,8S)-5-(cyclohexanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3,3,3-trifluoropropanamide

N-[(4R,7R,8S)-5-(cyclohexanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3,3,3-trifluoropropanamide (PubChem CID 134829419) has the molecular formula C27H38F3N3O5 and a molecular weight of 541.61 g/mol. Its IUPAC name is N-[(4R,7R,8S)-5-(cyclohexanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

• Compound Name: N-[(4R,7R,8S)-5-(cyclohexanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3,3,3-trifluoropropanamide
• PubChem CID: 134829419
• Molecular Formula: C27H38F3N3O5
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.28
• IUPAC Name: N-[(4R,7R,8S)-5-(cyclohexanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3,3,3-trifluoropropanamide
• SMILES: CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@@H](C)N(C(=O)C2CCCCC2)C[C@H]1C
• InChI: InChI=1S/C27H38F3N3O5/c1-17-14-33(25(35)19-8-6-5-7-9-19)18(2)16-38-22-12-20(31-24(34)13-27(28,29)30)10-11-21(22)26(36)32(3)15-23(17)37-4/h10-12,17-19,23H,5-9,13-16H2,1-4H3,(H,31,34)/t17-,18-,23-/m1/s1
• InChIKey: XJDQIADLXNWFNZ-PMAPCBKXSA-N
• XLogP: 4.49
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4R,7R,8S)-5-(cyclohexanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3,3,3-trifluoropropanamide?

The IUPAC name of N-[(4R,7R,8S)-5-(cyclohexanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3,3,3-trifluoropropanamide (CID 134829419) is N-[(4R,7R,8S)-5-(cyclohexanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3,3,3-trifluoropropanamide.

What is the SMILES notation for N-[(4R,7R,8S)-5-(cyclohexanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3,3,3-trifluoropropanamide?

The canonical SMILES for N-[(4R,7R,8S)-5-(cyclohexanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3,3,3-trifluoropropanamide is CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@@H](C)N(C(=O)C2CCCCC2)C[C@H]1C.

What is the InChIKey of N-[(4R,7R,8S)-5-(cyclohexanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3,3,3-trifluoropropanamide?

The InChIKey is XJDQIADLXNWFNZ-PMAPCBKXSA-N. The full InChI is InChI=1S/C27H38F3N3O5/c1-17-14-33(25(35)19-8-6-5-7-9-19)18(2)16-38-22-12-20(31-24(34)13-27(28,29)30)10-11-21(22)26(36)32(3)15-23(17)37-4/h10-12,17-19,23H,5-9,13-16H2,1-4H3,(H,31,34)/t17-,18-,23-/m1/s1.

What are the key properties of N-[(4R,7R,8S)-5-(cyclohexanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3,3,3-trifluoropropanamide?

N-[(4R,7R,8S)-5-(cyclohexanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3,3,3-trifluoropropanamide has a molecular weight of 541.61 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,7R,8S)-5-(cyclohexanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 134829419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).