3-[3,6-bis[2-chloroethyl-(2,2,2-trifluoroacetyl)amino]-9-(hydroxymethoxy)xanthen-9-yl]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-4-methylbenzamide

C45H54Cl2F6N5O8P — CID 88564522

About 3-[3,6-bis[2-chloroethyl-(2,2,2-trifluoroacetyl)amino]-9-(hydroxymethoxy)xanthen-9-yl]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-4-methylbenzamide

3-[3,6-bis[2-chloroethyl-(2,2,2-trifluoroacetyl)amino]-9-(hydroxymethoxy)xanthen-9-yl]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-4-methylbenzamide (PubChem CID 88564522) has the molecular formula C45H54Cl2F6N5O8P and a molecular weight of 1008.82 g/mol. Its IUPAC name is 3-[3,6-bis[2-chloroethyl-(2,2,2-trifluoroacetyl)amino]-9-(hydroxymethoxy)xanthen-9-yl]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[3,6-bis[2-chloroethyl-(2,2,2-trifluoroacetyl)amino]-9-(hydroxymethoxy)xanthen-9-yl]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-4-methylbenzamide
• PubChem CID: 88564522
• Molecular Formula: C45H54Cl2F6N5O8P
• Molecular Weight: 1008.82 g/mol
• Exact Mass: 1007.30
• IUPAC Name: 3-[3,6-bis[2-chloroethyl-(2,2,2-trifluoroacetyl)amino]-9-(hydroxymethoxy)xanthen-9-yl]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)cc1C1(OCO)c2ccc(N(CCCl)C(=O)C(F)(F)F)cc2Oc2cc(N(CCCl)C(=O)C(F)(F)F)ccc21
• InChI: InChI=1S/C45H54Cl2F6N5O8P/c1-29(2)58(30(3)4)67(65-24-10-19-54)64-23-9-7-6-8-20-55-40(60)32-12-11-31(5)37(25-32)43(63-28-59)35-15-13-33(56(21-17-46)41(61)44(48,49)50)26-38(35)66-39-27-34(14-16-36(39)43)57(22-18-47)42(62)45(51,52)53/h11-16,25-27,29-30,59H,6-10,17-18,20-24,28H2,1-5H3,(H,55,60)
• InChIKey: GHZHHXWERNYSMA-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 153.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.82
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3,6-bis[2-chloroethyl-(2,2,2-trifluoroacetyl)amino]-9-(hydroxymethoxy)xanthen-9-yl]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-4-methylbenzamide?

The IUPAC name of 3-[3,6-bis[2-chloroethyl-(2,2,2-trifluoroacetyl)amino]-9-(hydroxymethoxy)xanthen-9-yl]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-4-methylbenzamide (CID 88564522) is 3-[3,6-bis[2-chloroethyl-(2,2,2-trifluoroacetyl)amino]-9-(hydroxymethoxy)xanthen-9-yl]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-4-methylbenzamide.

What is the SMILES notation for 3-[3,6-bis[2-chloroethyl-(2,2,2-trifluoroacetyl)amino]-9-(hydroxymethoxy)xanthen-9-yl]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-4-methylbenzamide?

The canonical SMILES for 3-[3,6-bis[2-chloroethyl-(2,2,2-trifluoroacetyl)amino]-9-(hydroxymethoxy)xanthen-9-yl]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)cc1C1(OCO)c2ccc(N(CCCl)C(=O)C(F)(F)F)cc2Oc2cc(N(CCCl)C(=O)C(F)(F)F)ccc21.

What is the InChIKey of 3-[3,6-bis[2-chloroethyl-(2,2,2-trifluoroacetyl)amino]-9-(hydroxymethoxy)xanthen-9-yl]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-4-methylbenzamide?

The InChIKey is GHZHHXWERNYSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54Cl2F6N5O8P/c1-29(2)58(30(3)4)67(65-24-10-19-54)64-23-9-7-6-8-20-55-40(60)32-12-11-31(5)37(25-32)43(63-28-59)35-15-13-33(56(21-17-46)41(61)44(48,49)50)26-38(35)66-39-27-34(14-16-36(39)43)57(22-18-47)42(62)45(51,52)53/h11-16,25-27,29-30,59H,6-10,17-18,20-24,28H2,1-5H3,(H,55,60).

What are the key properties of 3-[3,6-bis[2-chloroethyl-(2,2,2-trifluoroacetyl)amino]-9-(hydroxymethoxy)xanthen-9-yl]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-4-methylbenzamide?

3-[3,6-bis[2-chloroethyl-(2,2,2-trifluoroacetyl)amino]-9-(hydroxymethoxy)xanthen-9-yl]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-4-methylbenzamide has a molecular weight of 1008.82 g/mol, XLogP of 10.21, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,6-bis[2-chloroethyl-(2,2,2-trifluoroacetyl)amino]-9-(hydroxymethoxy)xanthen-9-yl]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-4-methylbenzamide is sourced from PubChem (CID 88564522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).