(11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-iodopropan-2-yl)-N-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),8,13(21),14,16,18-hexaene-6-carboxamide

C27H26F4IN7O2 — CID 162582841

IUPAC(11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-iodopropan-2-yl)-N-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),8,13(21),14,16,18-hexaene-6-carboxamide
SMILESCC(CI)[C@@H]1Nc2nc(nc3ccccc23)CN2CCN(C(=O)N(C)c3ccc(F)c(C(F)(F)F)c3)C/C2=N\C1=O
InChIInChI=1S/C27H26F4IN7O2/c1-15(12-32)23-25(40)35-22-14-39(26(41)37(2)16-7-8-19(28)18(11-16)27(29,30)31)10-9-38(22)13-21-33-20-6-4-3-5-17(20)24(34-21)36-23/h3-8,11,15,23H,9-10,12-14H2,1-2H3,(H,33,34,36)/b35-22+/t15?,23-/m0/s1
InChIKeyHOFDAOALVGTUHM-SMIHPPGISA-N
MW683.45 g/mol
LogP4.95
Rot. Bonds3

About (11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-iodopropan-2-yl)-N-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),8,13(21),14,16,18-hexaene-6-carboxamide

(11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-iodopropan-2-yl)-N-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),8,13(21),14,16,18-hexaene-6-carboxamide (PubChem CID 162582841) has the molecular formula C27H26F4IN7O2 and a molecular weight of 683.45 g/mol. Its IUPAC name is (11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-iodopropan-2-yl)-N-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),8,13(21),14,16,18-hexaene-6-carboxamide.

Molecular Properties

Compound Name(11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-iodopropan-2-yl)-N-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),8,13(21),14,16,18-hexaene-6-carboxamide
PubChem CID162582841
Molecular FormulaC27H26F4IN7O2
Molecular Weight683.45 g/mol
Exact Mass683.11
IUPAC Name(11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-iodopropan-2-yl)-N-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),8,13(21),14,16,18-hexaene-6-carboxamide
SMILESCC(CI)[C@@H]1Nc2nc(nc3ccccc23)CN2CCN(C(=O)N(C)c3ccc(F)c(C(F)(F)F)c3)C/C2=N\C1=O
InChIInChI=1S/C27H26F4IN7O2/c1-15(12-32)23-25(40)35-22-14-39(26(41)37(2)16-7-8-19(28)18(11-16)27(29,30)31)10-9-38(22)13-21-33-20-6-4-3-5-17(20)24(34-21)36-23/h3-8,11,15,23H,9-10,12-14H2,1-2H3,(H,33,34,36)/b35-22+/t15?,23-/m0/s1
InChIKeyHOFDAOALVGTUHM-SMIHPPGISA-N
XLogP4.95
TPSA94.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.45
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-iodopropan-2-yl)-N-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),8,13(21),14,16,18-hexaene-6-carboxamide?
The IUPAC name of (11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-iodopropan-2-yl)-N-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),8,13(21),14,16,18-hexaene-6-carboxamide (CID 162582841) is (11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-iodopropan-2-yl)-N-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),8,13(21),14,16,18-hexaene-6-carboxamide.
What is the SMILES notation for (11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-iodopropan-2-yl)-N-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),8,13(21),14,16,18-hexaene-6-carboxamide?
The canonical SMILES for (11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-iodopropan-2-yl)-N-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),8,13(21),14,16,18-hexaene-6-carboxamide is CC(CI)[C@@H]1Nc2nc(nc3ccccc23)CN2CCN(C(=O)N(C)c3ccc(F)c(C(F)(F)F)c3)C/C2=N\C1=O.
What is the InChIKey of (11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-iodopropan-2-yl)-N-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),8,13(21),14,16,18-hexaene-6-carboxamide?
The InChIKey is HOFDAOALVGTUHM-SMIHPPGISA-N. The full InChI is InChI=1S/C27H26F4IN7O2/c1-15(12-32)23-25(40)35-22-14-39(26(41)37(2)16-7-8-19(28)18(11-16)27(29,30)31)10-9-38(22)13-21-33-20-6-4-3-5-17(20)24(34-21)36-23/h3-8,11,15,23H,9-10,12-14H2,1-2H3,(H,33,34,36)/b35-22+/t15?,23-/m0/s1.
What are the key properties of (11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-iodopropan-2-yl)-N-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),8,13(21),14,16,18-hexaene-6-carboxamide?
(11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-iodopropan-2-yl)-N-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),8,13(21),14,16,18-hexaene-6-carboxamide has a molecular weight of 683.45 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-iodopropan-2-yl)-N-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),8,13(21),14,16,18-hexaene-6-carboxamide is sourced from PubChem (CID 162582841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).