N-(1-benzothiophen-6-yl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide

C30H31F3N4O6S — CID 165382595

About N-(1-benzothiophen-6-yl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide

N-(1-benzothiophen-6-yl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (PubChem CID 165382595) has the molecular formula C30H31F3N4O6S and a molecular weight of 632.66 g/mol. Its IUPAC name is N-(1-benzothiophen-6-yl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.

Molecular Properties

• Compound Name: N-(1-benzothiophen-6-yl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
• PubChem CID: 165382595
• Molecular Formula: C30H31F3N4O6S
• Molecular Weight: 632.66 g/mol
• Exact Mass: 632.19
• IUPAC Name: N-(1-benzothiophen-6-yl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
• SMILES: COC1C(C(=O)N(c2ccc3ccsc3c2)[C@H]2CCCC[C@@H]2O)OC(CO)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1
• InChI: InChI=1S/C30H31F3N4O6S/c1-42-28-26(36-13-20(34-35-36)16-10-18(31)25(33)19(32)11-16)27(40)23(14-38)43-29(28)30(41)37(21-4-2-3-5-22(21)39)17-7-6-15-8-9-44-24(15)12-17/h6-13,21-23,26-29,38-40H,2-5,14H2,1H3/t21-,22-,23?,26?,27?,28?,29?/m0/s1
• InChIKey: YCZUYZAPLPDUHV-SQFCMJLESA-N
• XLogP: 3.59
• TPSA: 130.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.66
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-6-yl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?

The IUPAC name of N-(1-benzothiophen-6-yl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (CID 165382595) is N-(1-benzothiophen-6-yl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.

What is the SMILES notation for N-(1-benzothiophen-6-yl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?

The canonical SMILES for N-(1-benzothiophen-6-yl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide is COC1C(C(=O)N(c2ccc3ccsc3c2)[C@H]2CCCC[C@@H]2O)OC(CO)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.

What is the InChIKey of N-(1-benzothiophen-6-yl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?

The InChIKey is YCZUYZAPLPDUHV-SQFCMJLESA-N. The full InChI is InChI=1S/C30H31F3N4O6S/c1-42-28-26(36-13-20(34-35-36)16-10-18(31)25(33)19(32)11-16)27(40)23(14-38)43-29(28)30(41)37(21-4-2-3-5-22(21)39)17-7-6-15-8-9-44-24(15)12-17/h6-13,21-23,26-29,38-40H,2-5,14H2,1H3/t21-,22-,23?,26?,27?,28?,29?/m0/s1.

What are the key properties of N-(1-benzothiophen-6-yl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?

N-(1-benzothiophen-6-yl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide has a molecular weight of 632.66 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzothiophen-6-yl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide is sourced from PubChem (CID 165382595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).