N-[3-[[3-[4-[4-[2-[5-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]pentanoylamino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C50H49BF4N11O4+ — CID 91663440

IUPACN-[3-[[3-[4-[4-[2-[5-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]pentanoylamino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ncnc(Nc2ccc(OCCNC(=O)CCCCNC(=O)CCC3=[N+]4B(F)n5c(C)cc(C)c5C=C4C=C3)cc2)n1
InChIInChI=1S/C50H48BF4N11O4/c1-31-12-13-37(61-48(69)34-8-6-9-35(27-34)50(52,53)54)28-42(31)63-46-41(10-7-23-58-46)47-59-30-60-49(64-47)62-36-14-19-40(20-15-36)70-25-24-57-44(67)11-4-5-22-56-45(68)21-18-38-16-17-39-29-43-32(2)26-33(3)65(43)51(55)66(38)39/h6-10,12-17,19-20,23,26-30H,4-5,11,18,21-22,24-25H2,1-3H3,(H4-,56,57,58,59,60,61,62,63,64,67,68,69)/p+1
InChIKeyDPSNOZFUMXEANO-UHFFFAOYSA-O
MW954.82 g/mol
LogP8.86
Rot. Bonds19

About N-[3-[[3-[4-[4-[2-[5-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]pentanoylamino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[[3-[4-[4-[2-[5-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]pentanoylamino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 91663440) has the molecular formula C50H49BF4N11O4+ and a molecular weight of 954.82 g/mol. Its IUPAC name is N-[3-[[3-[4-[4-[2-[5-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]pentanoylamino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[3-[4-[4-[2-[5-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]pentanoylamino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID91663440
Molecular FormulaC50H49BF4N11O4+
Molecular Weight954.82 g/mol
Exact Mass954.40
IUPAC NameN-[3-[[3-[4-[4-[2-[5-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]pentanoylamino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ncnc(Nc2ccc(OCCNC(=O)CCCCNC(=O)CCC3=[N+]4B(F)n5c(C)cc(C)c5C=C4C=C3)cc2)n1
InChIInChI=1S/C50H48BF4N11O4/c1-31-12-13-37(61-48(69)34-8-6-9-35(27-34)50(52,53)54)28-42(31)63-46-41(10-7-23-58-46)47-59-30-60-49(64-47)62-36-14-19-40(20-15-36)70-25-24-57-44(67)11-4-5-22-56-45(68)21-18-38-16-17-39-29-43-32(2)26-33(3)65(43)51(55)66(38)39/h6-10,12-17,19-20,23,26-30H,4-5,11,18,21-22,24-25H2,1-3H3,(H4-,56,57,58,59,60,61,62,63,64,67,68,69)/p+1
InChIKeyDPSNOZFUMXEANO-UHFFFAOYSA-O
XLogP8.86
TPSA180.09 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.82
LogP ≤ 58.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[3-[[3-[4-[4-[2-[5-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]pentanoylamino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[4-[4-[2-[5-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]pentanoylamino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[3-[4-[4-[2-[5-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]pentanoylamino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 91663440) is N-[3-[[3-[4-[4-[2-[5-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]pentanoylamino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[3-[4-[4-[2-[5-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]pentanoylamino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[3-[4-[4-[2-[5-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]pentanoylamino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ncnc(Nc2ccc(OCCNC(=O)CCCCNC(=O)CCC3=[N+]4B(F)n5c(C)cc(C)c5C=C4C=C3)cc2)n1.
What is the InChIKey of N-[3-[[3-[4-[4-[2-[5-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]pentanoylamino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DPSNOZFUMXEANO-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H48BF4N11O4/c1-31-12-13-37(61-48(69)34-8-6-9-35(27-34)50(52,53)54)28-42(31)63-46-41(10-7-23-58-46)47-59-30-60-49(64-47)62-36-14-19-40(20-15-36)70-25-24-57-44(67)11-4-5-22-56-45(68)21-18-38-16-17-39-29-43-32(2)26-33(3)65(43)51(55)66(38)39/h6-10,12-17,19-20,23,26-30H,4-5,11,18,21-22,24-25H2,1-3H3,(H4-,56,57,58,59,60,61,62,63,64,67,68,69)/p+1.
What are the key properties of N-[3-[[3-[4-[4-[2-[5-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]pentanoylamino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[3-[4-[4-[2-[5-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]pentanoylamino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 954.82 g/mol, XLogP of 8.86, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[4-[4-[2-[5-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]pentanoylamino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 91663440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).