N-[3-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-5-methyl-1,3-dioxo-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide

C29H28BrF2N5O3 — CID 166344814

IUPACN-[3-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-5-methyl-1,3-dioxo-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide
SMILESCC1C=CC2C(=O)N(C(C)C)C(=O)C2C1C(=O)Nc1ccc(F)c(-c2cn([C@@H](C)c3ccc(Br)cc3F)nn2)c1
InChIInChI=1S/C29H28BrF2N5O3/c1-14(2)37-28(39)20-8-5-15(3)25(26(20)29(37)40)27(38)33-18-7-10-22(31)21(12-18)24-13-36(35-34-24)16(4)19-9-6-17(30)11-23(19)32/h5-16,20,25-26H,1-4H3,(H,33,38)/t15?,16-,20?,25?,26?/m0/s1
InChIKeyVAYRQWWNXWLTJM-QVYNDTHJSA-N
MW612.48 g/mol
LogP5.37
Rot. Bonds6

About N-[3-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-5-methyl-1,3-dioxo-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide

N-[3-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-5-methyl-1,3-dioxo-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide (PubChem CID 166344814) has the molecular formula C29H28BrF2N5O3 and a molecular weight of 612.48 g/mol. Its IUPAC name is N-[3-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-5-methyl-1,3-dioxo-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-5-methyl-1,3-dioxo-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide
PubChem CID166344814
Molecular FormulaC29H28BrF2N5O3
Molecular Weight612.48 g/mol
Exact Mass611.13
IUPAC NameN-[3-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-5-methyl-1,3-dioxo-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide
SMILESCC1C=CC2C(=O)N(C(C)C)C(=O)C2C1C(=O)Nc1ccc(F)c(-c2cn([C@@H](C)c3ccc(Br)cc3F)nn2)c1
InChIInChI=1S/C29H28BrF2N5O3/c1-14(2)37-28(39)20-8-5-15(3)25(26(20)29(37)40)27(38)33-18-7-10-22(31)21(12-18)24-13-36(35-34-24)16(4)19-9-6-17(30)11-23(19)32/h5-16,20,25-26H,1-4H3,(H,33,38)/t15?,16-,20?,25?,26?/m0/s1
InChIKeyVAYRQWWNXWLTJM-QVYNDTHJSA-N
XLogP5.37
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.48
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-5-methyl-1,3-dioxo-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide?
The IUPAC name of N-[3-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-5-methyl-1,3-dioxo-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide (CID 166344814) is N-[3-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-5-methyl-1,3-dioxo-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide.
What is the SMILES notation for N-[3-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-5-methyl-1,3-dioxo-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide?
The canonical SMILES for N-[3-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-5-methyl-1,3-dioxo-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide is CC1C=CC2C(=O)N(C(C)C)C(=O)C2C1C(=O)Nc1ccc(F)c(-c2cn([C@@H](C)c3ccc(Br)cc3F)nn2)c1.
What is the InChIKey of N-[3-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-5-methyl-1,3-dioxo-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide?
The InChIKey is VAYRQWWNXWLTJM-QVYNDTHJSA-N. The full InChI is InChI=1S/C29H28BrF2N5O3/c1-14(2)37-28(39)20-8-5-15(3)25(26(20)29(37)40)27(38)33-18-7-10-22(31)21(12-18)24-13-36(35-34-24)16(4)19-9-6-17(30)11-23(19)32/h5-16,20,25-26H,1-4H3,(H,33,38)/t15?,16-,20?,25?,26?/m0/s1.
What are the key properties of N-[3-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-5-methyl-1,3-dioxo-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide?
N-[3-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-5-methyl-1,3-dioxo-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide has a molecular weight of 612.48 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-5-methyl-1,3-dioxo-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide is sourced from PubChem (CID 166344814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).