XCAAJNVTSRZTKT-UHFFFAOYSA-N

C₅₅H₆₀F₃N₁₃O₄ — CID 139554027

About XCAAJNVTSRZTKT-UHFFFAOYSA-N

XCAAJNVTSRZTKT-UHFFFAOYSA-N (PubChem CID 139554027) has the molecular formula C₅₅H₆₀F₃N₁₃O₄ and a molecular weight of 1024.17 g/mol. Its IUPAC name is N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[3-[1-methyl-5-[[[1-(4-phenylpyrrolidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]methyl]-6,7-dihydrobenzotriazol-4-yl]phenyl]pyrrolidine-2-carbonyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: XCAAJNVTSRZTKT-UHFFFAOYSA-N
• PubChem CID: 139554027
• Molecular Formula: C₅₅H₆₀F₃N₁₃O₄
• Molecular Weight: 1024.17 g/mol
• Exact Mass: 1023.48
• IUPAC Name: N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[3-[1-methyl-5-[[[1-(4-phenylpyrrolidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]methyl]-6,7-dihydrobenzotriazol-4-yl]phenyl]pyrrolidine-2-carbonyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: Cn1nnc2c1CCC(CNC(=O)C1CC(C(F)(F)F)CN1C(=O)C1CC(c3ccccc3)CN1)=C2c1cccc(C2CNC(C(=O)N3CC(Cc4ccncc4)CC3C(=O)NCc3ccc4c(c3)nnn4C)C2)c1
• InChI: InChI=1S/C55H60F3N13O4/c1-68-45-13-11-33(20-42(45)64-66-68)26-62-51(72)47-21-34(19-32-15-17-59-18-16-32)30-70(47)53(74)44-24-40(29-61-44)36-9-6-10-37(22-36)49-38(12-14-46-50(49)65-67-69(46)2)27-63-52(73)48-25-41(55(56,57)58)31-71(48)54(75)43-23-39(28-60-43)35-7-4-3-5-8-35/h3-11,13,15-18,20,22,34,39-41,43-44,47-48,60-61H,12,14,19,21,23-31H2,1-2H3,(H,62,72)(H,63,73)
• InChIKey: XCAAJNVTSRZTKT-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 197.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1024.17
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of XCAAJNVTSRZTKT-UHFFFAOYSA-N?

The IUPAC name of XCAAJNVTSRZTKT-UHFFFAOYSA-N (CID 139554027) is N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[3-[1-methyl-5-[[[1-(4-phenylpyrrolidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]methyl]-6,7-dihydrobenzotriazol-4-yl]phenyl]pyrrolidine-2-carbonyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for XCAAJNVTSRZTKT-UHFFFAOYSA-N?

The canonical SMILES for XCAAJNVTSRZTKT-UHFFFAOYSA-N is Cn1nnc2c1CCC(CNC(=O)C1CC(C(F)(F)F)CN1C(=O)C1CC(c3ccccc3)CN1)=C2c1cccc(C2CNC(C(=O)N3CC(Cc4ccncc4)CC3C(=O)NCc3ccc4c(c3)nnn4C)C2)c1.

What is the InChIKey of XCAAJNVTSRZTKT-UHFFFAOYSA-N?

The InChIKey is XCAAJNVTSRZTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H60F3N13O4/c1-68-45-13-11-33(20-42(45)64-66-68)26-62-51(72)47-21-34(19-32-15-17-59-18-16-32)30-70(47)53(74)44-24-40(29-61-44)36-9-6-10-37(22-36)49-38(12-14-46-50(49)65-67-69(46)2)27-63-52(73)48-25-41(55(56,57)58)31-71(48)54(75)43-23-39(28-60-43)35-7-4-3-5-8-35/h3-11,13,15-18,20,22,34,39-41,43-44,47-48,60-61H,12,14,19,21,23-31H2,1-2H3,(H,62,72)(H,63,73).

What are the key properties of XCAAJNVTSRZTKT-UHFFFAOYSA-N?

XCAAJNVTSRZTKT-UHFFFAOYSA-N has a molecular weight of 1024.17 g/mol, XLogP of 4.50, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for XCAAJNVTSRZTKT-UHFFFAOYSA-N is sourced from PubChem (CID 139554027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139554027 — identifiers, structure, computed properties (public domain)

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