4-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1-(4-chlorophenyl)-2,5,6,8-tetrahydropyrido[4,3-e][1,3]iodazine-7-carboxamide

C26H26Cl2F3IN6O3 — CID 178148959

IUPAC4-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1-(4-chlorophenyl)-2,5,6,8-tetrahydropyrido[4,3-e][1,3]iodazine-7-carboxamide
SMILES[H]/N=C(\c1ccc(Cl)cc1)N(C[C@H](O)C(F)(F)F)C(=O)NCC1=NCI(c2ccc(Cl)cc2)C2=C1CCN(C(N)=O)C2
InChIInChI=1S/C26H26Cl2F3IN6O3/c27-16-3-1-15(2-4-16)23(33)38(13-22(39)26(29,30)31)25(41)35-11-21-19-9-10-37(24(34)40)12-20(19)32(14-36-21)18-7-5-17(28)6-8-18/h1-8,22,33,39H,9-14H2,(H2,34,40)(H,35,41)/b33-23+/t22-/m0/s1
InChIKeyXPHRXJWTPNYHEG-NHPKWMKWSA-N
MW725.34 g/mol
LogP5.08
Rot. Bonds6

About 4-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1-(4-chlorophenyl)-2,5,6,8-tetrahydropyrido[4,3-e][1,3]iodazine-7-carboxamide

4-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1-(4-chlorophenyl)-2,5,6,8-tetrahydropyrido[4,3-e][1,3]iodazine-7-carboxamide (PubChem CID 178148959) has the molecular formula C26H26Cl2F3IN6O3 and a molecular weight of 725.34 g/mol. Its IUPAC name is 4-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1-(4-chlorophenyl)-2,5,6,8-tetrahydropyrido[4,3-e][1,3]iodazine-7-carboxamide.

Molecular Properties

Compound Name4-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1-(4-chlorophenyl)-2,5,6,8-tetrahydropyrido[4,3-e][1,3]iodazine-7-carboxamide
PubChem CID178148959
Molecular FormulaC26H26Cl2F3IN6O3
Molecular Weight725.34 g/mol
Exact Mass724.04
IUPAC Name4-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1-(4-chlorophenyl)-2,5,6,8-tetrahydropyrido[4,3-e][1,3]iodazine-7-carboxamide
SMILES[H]/N=C(\c1ccc(Cl)cc1)N(C[C@H](O)C(F)(F)F)C(=O)NCC1=NCI(c2ccc(Cl)cc2)C2=C1CCN(C(N)=O)C2
InChIInChI=1S/C26H26Cl2F3IN6O3/c27-16-3-1-15(2-4-16)23(33)38(13-22(39)26(29,30)31)25(41)35-11-21-19-9-10-37(24(34)40)12-20(19)32(14-36-21)18-7-5-17(28)6-8-18/h1-8,22,33,39H,9-14H2,(H2,34,40)(H,35,41)/b33-23+/t22-/m0/s1
InChIKeyXPHRXJWTPNYHEG-NHPKWMKWSA-N
XLogP5.08
TPSA135.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.34
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1-(4-chlorophenyl)-2,5,6,8-tetrahydropyrido[4,3-e][1,3]iodazine-7-carboxamide?
The IUPAC name of 4-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1-(4-chlorophenyl)-2,5,6,8-tetrahydropyrido[4,3-e][1,3]iodazine-7-carboxamide (CID 178148959) is 4-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1-(4-chlorophenyl)-2,5,6,8-tetrahydropyrido[4,3-e][1,3]iodazine-7-carboxamide.
What is the SMILES notation for 4-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1-(4-chlorophenyl)-2,5,6,8-tetrahydropyrido[4,3-e][1,3]iodazine-7-carboxamide?
The canonical SMILES for 4-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1-(4-chlorophenyl)-2,5,6,8-tetrahydropyrido[4,3-e][1,3]iodazine-7-carboxamide is [H]/N=C(\c1ccc(Cl)cc1)N(C[C@H](O)C(F)(F)F)C(=O)NCC1=NCI(c2ccc(Cl)cc2)C2=C1CCN(C(N)=O)C2.
What is the InChIKey of 4-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1-(4-chlorophenyl)-2,5,6,8-tetrahydropyrido[4,3-e][1,3]iodazine-7-carboxamide?
The InChIKey is XPHRXJWTPNYHEG-NHPKWMKWSA-N. The full InChI is InChI=1S/C26H26Cl2F3IN6O3/c27-16-3-1-15(2-4-16)23(33)38(13-22(39)26(29,30)31)25(41)35-11-21-19-9-10-37(24(34)40)12-20(19)32(14-36-21)18-7-5-17(28)6-8-18/h1-8,22,33,39H,9-14H2,(H2,34,40)(H,35,41)/b33-23+/t22-/m0/s1.
What are the key properties of 4-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1-(4-chlorophenyl)-2,5,6,8-tetrahydropyrido[4,3-e][1,3]iodazine-7-carboxamide?
4-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1-(4-chlorophenyl)-2,5,6,8-tetrahydropyrido[4,3-e][1,3]iodazine-7-carboxamide has a molecular weight of 725.34 g/mol, XLogP of 5.08, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1-(4-chlorophenyl)-2,5,6,8-tetrahydropyrido[4,3-e][1,3]iodazine-7-carboxamide is sourced from PubChem (CID 178148959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).